(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

C175H237FN36O28S — CID 167670795

About (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

(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 (PubChem CID 167670795) has the molecular formula C175H237FN36O28S and a molecular weight of 3344.11 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167670795
• Molecular Formula: C175H237FN36O28S
• Molecular Weight: 3344.11 g/mol
• Exact Mass: 3341.79
• IUPAC Name: (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
• SMILES: [C-]#[N+]c1nn(CCNC(=O)CCCCCCCCC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC2)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.[C-]#[N+]c1nn(CCNC(=O)CCOCCOCCOCCOCCC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=O)C(C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.[C-]#[N+]c1nn(CCNC(=O)CCOCCOCCOCCOCCN[C@H]2C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2
• InChI: InChI=1S/C59H82N12O11.C58H73FN12O7S.C58H82N12O10/c1-11-45(40-15-13-12-14-16-40)66-56(75)46-33-42(35-70(46)58(77)52(59(5,6)7)67-55(74)38(3)61-8)65-50(73)20-24-79-26-28-81-30-29-80-27-25-78-23-19-49(72)63-21-22-71-47-36-69(10)57(76)43-18-17-37(2)31-44(43)39(4)82-48-32-41(34-64-53(48)60)51(47)54(62-9)68-71;1-35-17-22-42-43(30-35)37(3)78-47-31-40(32-64-53(47)60)50-46(33-68(6)57(42)76)71(67-54(50)62-5)29-25-63-48(72)15-11-9-7-8-10-12-16-49(73)69-27-23-38(24-28-69)51(66-55(75)36(2)61-4)58(77)70-26-13-14-45(70)56-65-44(34-79-56)52(74)39-18-20-41(59)21-19-39;1-11-45(40-15-13-12-14-16-40)65-55(73)46-33-42(35-69(46)57(75)51(58(5,6)7)66-54(72)38(3)60-8)62-21-24-77-26-28-79-30-29-78-27-25-76-23-19-49(71)63-20-22-70-47-36-68(10)56(74)43-18-17-37(2)31-44(43)39(4)80-48-32-41(34-64-52(48)59)50(47)53(61-9)67-70/h12-18,31-32,34,38-39,42,45-46,52,61H,11,19-30,33,35-36H2,1-8,10H3,(H2,60,64)(H,63,72)(H,65,73)(H,66,75)(H,67,74);17-22,30-32,36-38,44-45,51,61H,7-16,23-29,33-34H2,1-4,6H3,(H2,60,64)(H,63,72)(H,66,75);12-18,31-32,34,38-39,42,45-46,51,60,62H,11,19-30,33,35-36H2,1-8,10H3,(H2,59,64)(H,63,71)(H,65,73)(H,66,72)/t38?,39-,42+,45-,46+,52-;36-,37+,44?,45-,51-;38-,39+,42-,45+,46-,51+/m100/s1
• InChIKey: UBRCNDLJMCSPDI-FZVPLMRSSA-N
• XLogP: 16.42
• TPSA: 766.42 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 46
• Rotatable Bonds: 74
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3344.11
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [C-]#[N+]c1nn(CCNC(=O)CCCCCCCCC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC2)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.[C-]#[N+]c1nn(CCNC(=O)CCOCCOCCOCCOCCC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=O)C(C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.[C-]#[N+]c1nn(CCNC(=O)CCOCCOCCOCCOCCN[C@H]2C[C@@H](C(=O)N[C@H](CC)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1C(=O)N(C)C2.

What is the InChIKey of (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?

The InChIKey is UBRCNDLJMCSPDI-FZVPLMRSSA-N. The full InChI is InChI=1S/C59H82N12O11.C58H73FN12O7S.C58H82N12O10/c1-11-45(40-15-13-12-14-16-40)66-56(75)46-33-42(35-70(46)58(77)52(59(5,6)7)67-55(74)38(3)61-8)65-50(73)20-24-79-26-28-81-30-29-80-27-25-78-23-19-49(72)63-21-22-71-47-36-69(10)57(76)43-18-17-37(2)31-44(43)39(4)82-48-32-41(34-64-53(48)60)51(47)54(62-9)68-71;1-35-17-22-42-43(30-35)37(3)78-47-31-40(32-64-53(47)60)50-46(33-68(6)57(42)76)71(67-54(50)62-5)29-25-63-48(72)15-11-9-7-8-10-12-16-49(73)69-27-23-38(24-28-69)51(66-55(75)36(2)61-4)58(77)70-26-13-14-45(70)56-65-44(34-79-56)52(74)39-18-20-41(59)21-19-39;1-11-45(40-15-13-12-14-16-40)65-55(73)46-33-42(35-69(46)57(75)51(58(5,6)7)66-54(72)38(3)60-8)62-21-24-77-26-28-79-30-29-78-27-25-76-23-19-49(71)63-20-22-70-47-36-68(10)56(74)43-18-17-37(2)31-44(43)39(4)80-48-32-41(34-64-52(48)59)50(47)53(61-9)67-70/h12-18,31-32,34,38-39,42,45-46,52,61H,11,19-30,33,35-36H2,1-8,10H3,(H2,60,64)(H,63,72)(H,65,73)(H,66,75)(H,67,74);17-22,30-32,36-38,44-45,51,61H,7-16,23-29,33-34H2,1-4,6H3,(H2,60,64)(H,63,72)(H,66,75);12-18,31-32,34,38-39,42,45-46,51,60,62H,11,19-30,33,35-36H2,1-8,10H3,(H2,59,64)(H,63,71)(H,65,73)(H,66,72)/t38?,39-,42+,45-,46+,52-;36-,37+,44?,45-,51-;38-,39+,42-,45+,46-,51+/m100/s1.

What are the key properties of (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?

(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 has a molecular weight of 3344.11 g/mol, XLogP of 16.42, 74 rotatable bonds, 16 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167670795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).