(2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide

C169H213F3N38O28S3 — CID 167638741

IUPAC(2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide
SMILES[C-]#[N+]c1c2c(nn1CCNC(=O)CCOCCOCCC(=O)N1CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1nc-2cnc1N.[C-]#[N+]c1c2c(nn1CCNC(=O)CCOCCOCCN1CCC([C@H](CC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1nc-2cnc1N.[C-]#[N+]c1c2c(nn1CCNC(=O)CCOCCOCCOCCOCCC(=O)N1CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1nc-2cnc1N
InChIInChI=1S/C59H76FN13O11S.C55H68FN13O9S.C55H69FN12O8S/c1-36-9-14-42-43(32-36)38(3)84-56-53(61)65-33-44(66-56)50-45(34-70(6)58(42)78)69-73(54(50)63-5)23-19-64-48(74)17-24-80-26-28-82-30-31-83-29-27-81-25-18-49(75)71-21-15-39(16-22-71)51(68-55(77)37(2)62-4)59(79)72-20-7-8-47(72)57-67-46(35-85-57)52(76)40-10-12-41(60)13-11-40;1-32-9-14-38-39(28-32)34(3)78-52-49(57)61-29-40(62-52)46-41(30-66(6)54(38)74)65-69(50(46)59-5)23-19-60-44(70)17-24-76-26-27-77-25-18-45(71)67-21-15-35(16-22-67)47(64-51(73)33(2)58-4)55(75)68-20-7-8-43(68)53-63-42(31-79-53)48(72)36-10-12-37(56)13-11-36;1-33-9-14-39-40(28-33)35(3)76-52-50(57)61-30-42(62-52)48-43(31-65(6)54(39)72)64-68(51(48)59-5)22-18-60-47(70)17-24-74-26-27-75-25-23-66-20-15-36(16-21-66)41(29-46(69)34(2)58-4)55(73)67-19-7-8-45(67)53-63-44(32-77-53)49(71)37-10-12-38(56)13-11-37/h9-14,32-33,37-39,46-47,51,62H,7-8,15-31,34-35H2,1-4,6H3,(H2,61,65)(H,64,74)(H,68,77);9-14,28-29,33-35,42-43,47,58H,7-8,15-27,30-31H2,1-4,6H3,(H2,57,61)(H,60,70)(H,64,73);9-14,28,30,34-36,41,44-45,58H,7-8,15-27,29,31-32H2,1-4,6H3,(H2,57,61)(H,60,70)/t37-,38+,46?,47-,51-;33-,34+,42?,43-,47-;34-,35+,41-,44?,45-/m000/s1
InChIKeyOVZVZSGJTXEWSE-GXTGTVTJSA-N
MW3378.00 g/mol
LogP14.09
Rot. Bonds67

About (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide

(2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide (PubChem CID 167638741) has the molecular formula C169H213F3N38O28S3 and a molecular weight of 3378.00 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide
PubChem CID167638741
Molecular FormulaC169H213F3N38O28S3
Molecular Weight3378.00 g/mol
Exact Mass3375.55
IUPAC Name(2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide
SMILES[C-]#[N+]c1c2c(nn1CCNC(=O)CCOCCOCCC(=O)N1CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1nc-2cnc1N.[C-]#[N+]c1c2c(nn1CCNC(=O)CCOCCOCCN1CCC([C@H](CC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1nc-2cnc1N.[C-]#[N+]c1c2c(nn1CCNC(=O)CCOCCOCCOCCOCCC(=O)N1CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1nc-2cnc1N
InChIInChI=1S/C59H76FN13O11S.C55H68FN13O9S.C55H69FN12O8S/c1-36-9-14-42-43(32-36)38(3)84-56-53(61)65-33-44(66-56)50-45(34-70(6)58(42)78)69-73(54(50)63-5)23-19-64-48(74)17-24-80-26-28-82-30-31-83-29-27-81-25-18-49(75)71-21-15-39(16-22-71)51(68-55(77)37(2)62-4)59(79)72-20-7-8-47(72)57-67-46(35-85-57)52(76)40-10-12-41(60)13-11-40;1-32-9-14-38-39(28-32)34(3)78-52-49(57)61-29-40(62-52)46-41(30-66(6)54(38)74)65-69(50(46)59-5)23-19-60-44(70)17-24-76-26-27-77-25-18-45(71)67-21-15-35(16-22-67)47(64-51(73)33(2)58-4)55(75)68-20-7-8-43(68)53-63-42(31-79-53)48(72)36-10-12-37(56)13-11-36;1-33-9-14-39-40(28-33)35(3)76-52-50(57)61-30-42(62-52)48-43(31-65(6)54(39)72)64-68(51(48)59-5)22-18-60-47(70)17-24-74-26-27-75-25-23-66-20-15-36(16-21-66)41(29-46(69)34(2)58-4)55(73)67-19-7-8-45(67)53-63-44(32-77-53)49(71)37-10-12-38(56)13-11-37/h9-14,32-33,37-39,46-47,51,62H,7-8,15-31,34-35H2,1-4,6H3,(H2,61,65)(H,64,74)(H,68,77);9-14,28-29,33-35,42-43,47,58H,7-8,15-27,30-31H2,1-4,6H3,(H2,57,61)(H,60,70)(H,64,73);9-14,28,30,34-36,41,44-45,58H,7-8,15-27,29,31-32H2,1-4,6H3,(H2,57,61)(H,60,70)/t37-,38+,46?,47-,51-;33-,34+,42?,43-,47-;34-,35+,41-,44?,45-/m000/s1
InChIKeyOVZVZSGJTXEWSE-GXTGTVTJSA-N
XLogP14.09
TPSA776.14 Ų
H-Bond Donors11
H-Bond Acceptors53
Rotatable Bonds67
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003378.00
LogP ≤ 514.09
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide with MolForge

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Related Compounds

(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 167544387
(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 146476883
N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide
CID 167654052
(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 146477063
N-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N-methyl-3-[2-[2-[4-[(2R,5R)-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide
CID 167537082
N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide
CID 167263894
(2R)-N-[(1R)-1-[1-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 167655222
(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-[1-[2-[2-[2-[2-[3-oxo-3-[2-[(3R,11S)-3,6,11-trimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]ethyl]-2-(methylamino)propanamide
CID 167546830
(2R,5R)-2-[1-[2-[2-[2-[2-[6-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16(20),18,21(25),22-octaen-17-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-5-(methylamino)-1-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]hexane-1,4-dione
CID 167556841
(2R)-N-[(1R)-1-[1-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 167263929
N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-10-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide
CID 146476812
(2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;(2S,4S)-4-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-10-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]-10-oxodecanamide
CID 167670795

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide?
The IUPAC name of (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide (CID 167638741) is (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide is [C-]#[N+]c1c2c(nn1CCNC(=O)CCOCCOCCC(=O)N1CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1nc-2cnc1N.[C-]#[N+]c1c2c(nn1CCNC(=O)CCOCCOCCN1CCC([C@H](CC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1nc-2cnc1N.[C-]#[N+]c1c2c(nn1CCNC(=O)CCOCCOCCOCCOCCC(=O)N1CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC1)CN(C)C(=O)c1ccc(C)cc1[C@@H](C)Oc1nc-2cnc1N.
What is the InChIKey of (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide?
The InChIKey is OVZVZSGJTXEWSE-GXTGTVTJSA-N. The full InChI is InChI=1S/C59H76FN13O11S.C55H68FN13O9S.C55H69FN12O8S/c1-36-9-14-42-43(32-36)38(3)84-56-53(61)65-33-44(66-56)50-45(34-70(6)58(42)78)69-73(54(50)63-5)23-19-64-48(74)17-24-80-26-28-82-30-31-83-29-27-81-25-18-49(75)71-21-15-39(16-22-71)51(68-55(77)37(2)62-4)59(79)72-20-7-8-47(72)57-67-46(35-85-57)52(76)40-10-12-41(60)13-11-40;1-32-9-14-38-39(28-32)34(3)78-52-49(57)61-29-40(62-52)46-41(30-66(6)54(38)74)65-69(50(46)59-5)23-19-60-44(70)17-24-76-26-27-77-25-18-45(71)67-21-15-35(16-22-67)47(64-51(73)33(2)58-4)55(75)68-20-7-8-43(68)53-63-42(31-79-53)48(72)36-10-12-37(56)13-11-36;1-33-9-14-39-40(28-33)35(3)76-52-50(57)61-30-42(62-52)48-43(31-65(6)54(39)72)64-68(51(48)59-5)22-18-60-47(70)17-24-74-26-27-75-25-23-66-20-15-36(16-21-66)41(29-46(69)34(2)58-4)55(73)67-19-7-8-45(67)53-63-44(32-77-53)49(71)37-10-12-38(56)13-11-37/h9-14,32-33,37-39,46-47,51,62H,7-8,15-31,34-35H2,1-4,6H3,(H2,61,65)(H,64,74)(H,68,77);9-14,28-29,33-35,42-43,47,58H,7-8,15-27,30-31H2,1-4,6H3,(H2,57,61)(H,60,70)(H,64,73);9-14,28,30,34-36,41,44-45,58H,7-8,15-27,29,31-32H2,1-4,6H3,(H2,57,61)(H,60,70)/t37-,38+,46?,47-,51-;33-,34+,42?,43-,47-;34-,35+,41-,44?,45-/m000/s1.
What are the key properties of (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide?
(2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide has a molecular weight of 3378.00 g/mol, XLogP of 14.09, 67 rotatable bonds, 11 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-[3-[2-[3-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;N-[2-[(16R)-19-amino-3-isocyano-8,13,16-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[4-[(2S,5S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]piperidin-1-yl]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 167638741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).