4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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

C63H81N13O6S2 — CID 58208758

About 4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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 58208758) has the molecular formula C63H81N13O6S2 and a molecular weight of 1180.56 g/mol. Its IUPAC name is 4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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: 58208758
• Molecular Formula: C63H81N13O6S2
• Molecular Weight: 1180.56 g/mol
• Exact Mass: 1179.59
• IUPAC Name: 4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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)C[C@H](C(=O)N1CCC[C@H]1c1nc2c(-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/C63H81N13O6S2/c1-40(64-3)49(77)39-46(60(79)75-33-15-21-47(75)58-71-55-50(83-58)23-31-66-52(55)43-17-9-7-10-18-43)42-25-35-73(36-26-42)62(81)68-29-13-5-6-14-30-69-63(82)74-37-27-45(28-38-74)54(70-57(78)41(2)65-4)61(80)76-34-16-22-48(76)59-72-56-51(84-59)24-32-67-53(56)44-19-11-8-12-20-44/h7-12,17-20,23-24,31-32,40-42,45-48,54,64-65H,5-6,13-16,21-22,25-30,33-39H2,1-4H3,(H,68,81)(H,69,82)(H,70,78)/t40-,41-,46-,47-,48-,54-/m0/s1
• InChIKey: GMONLUWDDAIYGU-ZDAGIEHESA-N
• XLogP: 8.74
• TPSA: 227.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.56
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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 58208758) is 4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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)C[C@H](C(=O)N1CCC[C@H]1c1nc2c(-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-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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 GMONLUWDDAIYGU-ZDAGIEHESA-N. The full InChI is InChI=1S/C63H81N13O6S2/c1-40(64-3)49(77)39-46(60(79)75-33-15-21-47(75)58-71-55-50(83-58)23-31-66-52(55)43-17-9-7-10-18-43)42-25-35-73(36-26-42)62(81)68-29-13-5-6-14-30-69-63(82)74-37-27-45(28-38-74)54(70-57(78)41(2)65-4)61(80)76-34-16-22-48(76)59-72-56-51(84-59)24-32-67-53(56)44-19-11-8-12-20-44/h7-12,17-20,23-24,31-32,40-42,45-48,54,64-65H,5-6,13-16,21-22,25-30,33-39H2,1-4H3,(H,68,81)(H,69,82)(H,70,78)/t40-,41-,46-,47-,48-,54-/m0/s1.

What are the key properties of 4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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 1180.56 g/mol, XLogP of 8.74, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-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 58208758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).