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-[4-[[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]butyl]piperidine-1-carboxamide

C61H77N13O6S2 — CID 58208765

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-[4-[[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]butyl]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-[4-[[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]butyl]piperidine-1-carboxamide (PubChem CID 58208765) has the molecular formula C61H77N13O6S2 and a molecular weight of 1152.51 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-[4-[[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]butyl]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-[4-[[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]butyl]piperidine-1-carboxamide
• PubChem CID: 58208765
• Molecular Formula: C61H77N13O6S2
• Molecular Weight: 1152.51 g/mol
• Exact Mass: 1151.56
• 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-[4-[[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]butyl]piperidine-1-carboxamide
• SMILES: CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCN(C(=O)NCCCCNC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3c3nc4c(-c5ccccc5)nccc4s3)CC2)CC1
• InChI: InChI=1S/C61H77N13O6S2/c1-38(62-3)47(75)37-44(58(77)73-31-13-19-45(73)56-69-53-48(81-56)21-29-64-50(53)41-15-7-5-8-16-41)40-23-33-71(34-24-40)60(79)66-27-11-12-28-67-61(80)72-35-25-43(26-36-72)52(68-55(76)39(2)63-4)59(78)74-32-14-20-46(74)57-70-54-49(82-57)22-30-65-51(54)42-17-9-6-10-18-42/h5-10,15-18,21-22,29-30,38-40,43-46,52,62-63H,11-14,19-20,23-28,31-37H2,1-4H3,(H,66,79)(H,67,80)(H,68,76)/t38-,39-,44-,45-,46-,52-/m0/s1
• InChIKey: OESRWLPBUNFSEM-TXABDYKZSA-N
• XLogP: 7.96
• TPSA: 227.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.51
LogP ≤ 5	7.96
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-[4-[[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]butyl]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-[4-[[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]butyl]piperidine-1-carboxamide (CID 58208765) 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-[4-[[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]butyl]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-[4-[[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]butyl]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-[4-[[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]butyl]piperidine-1-carboxamide is CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCN(C(=O)NCCCCNC(=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-[4-[[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]butyl]piperidine-1-carboxamide?

The InChIKey is OESRWLPBUNFSEM-TXABDYKZSA-N. The full InChI is InChI=1S/C61H77N13O6S2/c1-38(62-3)47(75)37-44(58(77)73-31-13-19-45(73)56-69-53-48(81-56)21-29-64-50(53)41-15-7-5-8-16-41)40-23-33-71(34-24-40)60(79)66-27-11-12-28-67-61(80)72-35-25-43(26-36-72)52(68-55(76)39(2)63-4)59(78)74-32-14-20-46(74)57-70-54-49(82-57)22-30-65-51(54)42-17-9-6-10-18-42/h5-10,15-18,21-22,29-30,38-40,43-46,52,62-63H,11-14,19-20,23-28,31-37H2,1-4H3,(H,66,79)(H,67,80)(H,68,76)/t38-,39-,44-,45-,46-,52-/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-[4-[[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]butyl]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-[4-[[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]butyl]piperidine-1-carboxamide has a molecular weight of 1152.51 g/mol, XLogP of 7.96, 20 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-[4-[[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]butyl]piperidine-1-carboxamide is sourced from PubChem (CID 58208765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).