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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide

C62H80N14O6S2 — CID 88968115

About 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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide (PubChem CID 88968115) has the molecular formula C62H80N14O6S2 and a molecular weight of 1181.55 g/mol. Its IUPAC name is 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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
• PubChem CID: 88968115
• Molecular Formula: C62H80N14O6S2
• Molecular Weight: 1181.55 g/mol
• Exact Mass: 1180.58
• IUPAC Name: 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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)C1CCCN1c1nc2c(-c3ccccc3)nccc2s1)C1CCN(C(=O)NCCCCCCNC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3c3nc4c(-c5ccccc5)nccc4s3)CC2)CC1
• InChI: InChI=1S/C62H80N14O6S2/c1-39(63-3)56(78)69-51(55(77)45-21-15-34-76(45)62-72-54-48(84-62)24-32-66-50(54)42-19-11-8-12-20-42)43-25-35-73(36-26-43)60(81)67-29-13-5-6-14-30-68-61(82)74-37-27-44(28-38-74)52(70-57(79)40(2)64-4)59(80)75-33-16-22-46(75)58-71-53-47(83-58)23-31-65-49(53)41-17-9-7-10-18-41/h7-12,17-20,23-24,31-32,39-40,43-46,51-52,63-64H,5-6,13-16,21-22,25-30,33-38H2,1-4H3,(H,67,81)(H,68,82)(H,69,78)(H,70,79)/t39-,40-,45?,46-,51-,52-/m0/s1
• InChIKey: XCZACTHWSZAIAP-LGITVTGLSA-N
• XLogP: 7.52
• TPSA: 239.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1181.55
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide?

The IUPAC name of 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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide (CID 88968115) is 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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide.

What is the SMILES notation for 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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide?

The canonical SMILES for 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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)C1CCCN1c1nc2c(-c3ccccc3)nccc2s1)C1CCN(C(=O)NCCCCCCNC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3c3nc4c(-c5ccccc5)nccc4s3)CC2)CC1.

What is the InChIKey of 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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide?

The InChIKey is XCZACTHWSZAIAP-LGITVTGLSA-N. The full InChI is InChI=1S/C62H80N14O6S2/c1-39(63-3)56(78)69-51(55(77)45-21-15-34-76(45)62-72-54-48(84-62)24-32-66-50(54)42-19-11-8-12-20-42)43-25-35-73(36-26-43)60(81)67-29-13-5-6-14-30-68-61(82)74-37-27-44(28-38-74)52(70-57(79)40(2)64-4)59(80)75-33-16-22-46(75)58-71-53-47(83-58)23-31-65-49(53)41-17-9-7-10-18-41/h7-12,17-20,23-24,31-32,39-40,43-46,51-52,63-64H,5-6,13-16,21-22,25-30,33-38H2,1-4H3,(H,67,81)(H,68,82)(H,69,78)(H,70,79)/t39-,40-,45?,46-,51-,52-/m0/s1.

What are the key properties of 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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide has a molecular weight of 1181.55 g/mol, XLogP of 7.52, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[6-[[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]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide is sourced from PubChem (CID 88968115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).