5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide

C183H246N38O24S6 — CID 158899763

IUPAC5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)C1CCCN1c1nc2c(-c3ccccc3)nccc2s1)C1CCN(C(=O)NCCCCCCCC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3c3nc4c(-c5ccccc5)nccc4s3)CC2)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1sc(C(=O)NCCCNCCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCOCCOCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C63H81N13O6S2.C60H83N13O8S2.C60H82N12O10S2/c1-40(64-3)58(79)69-53(57(78)46-22-16-35-76(46)63-72-56-49(84-63)26-33-67-52(56)43-20-12-9-13-21-43)44-29-38-74(39-30-44)62(82)68-31-15-7-5-6-14-24-50(77)73-36-27-45(28-37-73)54(70-59(80)41(2)65-4)61(81)75-34-17-23-47(75)60-71-55-48(83-60)25-32-66-51(55)42-18-10-8-11-19-42;1-37(61-3)49(74)66-47(41-25-13-7-14-26-41)59(80)72-35-17-29-43(72)51(76)70-55-45(39-21-9-5-10-22-39)68-57(82-55)53(78)64-33-19-31-63-32-20-34-65-54(79)58-69-46(40-23-11-6-12-24-40)56(83-58)71-52(77)44-30-18-36-73(44)60(81)48(42-27-15-8-16-28-42)67-50(75)38(2)62-4;1-37(61-3)49(73)65-47(41-23-13-7-14-24-41)59(79)71-31-17-27-43(71)51(75)69-55-45(39-19-9-5-10-20-39)67-57(83-55)53(77)63-29-33-81-35-36-82-34-30-64-54(78)58-68-46(40-21-11-6-12-22-40)56(84-58)70-52(76)44-28-18-32-72(44)60(80)48(42-25-15-8-16-26-42)66-50(74)38(2)62-4/h8-13,18-21,25-26,32-33,40-41,44-47,53-54,64-65H,5-7,14-17,22-24,27-31,34-39H2,1-4H3,(H,68,82)(H,69,79)(H,70,80);5-6,9-12,21-24,37-38,41-44,47-48,61-63H,7-8,13-20,25-36H2,1-4H3,(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,70,76)(H,71,77);5-6,9-12,19-22,37-38,41-44,47-48,61-62H,7-8,13-18,23-36H2,1-4H3,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,69,75)(H,70,76)/t40-,41-,46?,47-,53-,54-;37-,38-,43-,44?,47-,48-;37-,38-,43-,44-,47-,48-/m000/s1
InChIKeyJFHBYFIFZYMHLM-OMRVNHMBSA-N
MW3554.62 g/mol
LogP19.12
Rot. Bonds76

About 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide

5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide (PubChem CID 158899763) has the molecular formula C183H246N38O24S6 and a molecular weight of 3554.62 g/mol. Its IUPAC name is 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide
PubChem CID158899763
Molecular FormulaC183H246N38O24S6
Molecular Weight3554.62 g/mol
Exact Mass3551.75
IUPAC Name5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)C1CCCN1c1nc2c(-c3ccccc3)nccc2s1)C1CCN(C(=O)NCCCCCCCC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3c3nc4c(-c5ccccc5)nccc4s3)CC2)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1sc(C(=O)NCCCNCCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCOCCOCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C63H81N13O6S2.C60H83N13O8S2.C60H82N12O10S2/c1-40(64-3)58(79)69-53(57(78)46-22-16-35-76(46)63-72-56-49(84-63)26-33-67-52(56)43-20-12-9-13-21-43)44-29-38-74(39-30-44)62(82)68-31-15-7-5-6-14-24-50(77)73-36-27-45(28-37-73)54(70-59(80)41(2)65-4)61(81)75-34-17-23-47(75)60-71-55-48(83-60)25-32-66-51(55)42-18-10-8-11-19-42;1-37(61-3)49(74)66-47(41-25-13-7-14-26-41)59(80)72-35-17-29-43(72)51(76)70-55-45(39-21-9-5-10-22-39)68-57(82-55)53(78)64-33-19-31-63-32-20-34-65-54(79)58-69-46(40-23-11-6-12-24-40)56(83-58)71-52(77)44-30-18-36-73(44)60(81)48(42-27-15-8-16-28-42)67-50(75)38(2)62-4;1-37(61-3)49(73)65-47(41-23-13-7-14-24-41)59(79)71-31-17-27-43(71)51(75)69-55-45(39-19-9-5-10-20-39)67-57(83-55)53(77)63-29-33-81-35-36-82-34-30-64-54(78)58-68-46(40-21-11-6-12-22-40)56(84-58)70-52(76)44-28-18-32-72(44)60(80)48(42-25-15-8-16-26-42)66-50(74)38(2)62-4/h8-13,18-21,25-26,32-33,40-41,44-47,53-54,64-65H,5-7,14-17,22-24,27-31,34-39H2,1-4H3,(H,68,82)(H,69,79)(H,70,80);5-6,9-12,21-24,37-38,41-44,47-48,61-63H,7-8,13-20,25-36H2,1-4H3,(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,70,76)(H,71,77);5-6,9-12,19-22,37-38,41-44,47-48,61-62H,7-8,13-18,23-36H2,1-4H3,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,69,75)(H,70,76)/t40-,41-,46?,47-,53-,54-;37-,38-,43-,44?,47-,48-;37-,38-,43-,44-,47-,48-/m000/s1
InChIKeyJFHBYFIFZYMHLM-OMRVNHMBSA-N
XLogP19.12
TPSA787.70 Ų
H-Bond Donors22
H-Bond Acceptors46
Rotatable Bonds76
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003554.62
LogP ≤ 519.12
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide?
The IUPAC name of 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide (CID 158899763) is 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide.
What is the SMILES notation for 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide?
The canonical SMILES for 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)C1CCCN1c1nc2c(-c3ccccc3)nccc2s1)C1CCN(C(=O)NCCCCCCCC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3c3nc4c(-c5ccccc5)nccc4s3)CC2)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1sc(C(=O)NCCCNCCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCOCCOCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide?
The InChIKey is JFHBYFIFZYMHLM-OMRVNHMBSA-N. The full InChI is InChI=1S/C63H81N13O6S2.C60H83N13O8S2.C60H82N12O10S2/c1-40(64-3)58(79)69-53(57(78)46-22-16-35-76(46)63-72-56-49(84-63)26-33-67-52(56)43-20-12-9-13-21-43)44-29-38-74(39-30-44)62(82)68-31-15-7-5-6-14-24-50(77)73-36-27-45(28-37-73)54(70-59(80)41(2)65-4)61(81)75-34-17-23-47(75)60-71-55-48(83-60)25-32-66-51(55)42-18-10-8-11-19-42;1-37(61-3)49(74)66-47(41-25-13-7-14-26-41)59(80)72-35-17-29-43(72)51(76)70-55-45(39-21-9-5-10-22-39)68-57(82-55)53(78)64-33-19-31-63-32-20-34-65-54(79)58-69-46(40-23-11-6-12-24-40)56(83-58)71-52(77)44-30-18-36-73(44)60(81)48(42-27-15-8-16-28-42)67-50(75)38(2)62-4;1-37(61-3)49(73)65-47(41-23-13-7-14-24-41)59(79)71-31-17-27-43(71)51(75)69-55-45(39-19-9-5-10-20-39)67-57(83-55)53(77)63-29-33-81-35-36-82-34-30-64-54(78)58-68-46(40-21-11-6-12-22-40)56(84-58)70-52(76)44-28-18-32-72(44)60(80)48(42-25-15-8-16-26-42)66-50(74)38(2)62-4/h8-13,18-21,25-26,32-33,40-41,44-47,53-54,64-65H,5-7,14-17,22-24,27-31,34-39H2,1-4H3,(H,68,82)(H,69,79)(H,70,80);5-6,9-12,21-24,37-38,41-44,47-48,61-63H,7-8,13-20,25-36H2,1-4H3,(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,70,76)(H,71,77);5-6,9-12,19-22,37-38,41-44,47-48,61-62H,7-8,13-18,23-36H2,1-4H3,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,69,75)(H,70,76)/t40-,41-,46?,47-,53-,54-;37-,38-,43-,44?,47-,48-;37-,38-,43-,44-,47-,48-/m000/s1.
What are the key properties of 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide?
5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide has a molecular weight of 3554.62 g/mol, XLogP of 19.12, 76 rotatable bonds, 22 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide;5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide;4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[1-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-2-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide is sourced from PubChem (CID 158899763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).