N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide

C66H92N14O10S2 — CID 58208729

About N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide

N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 58208729) has the molecular formula C66H92N14O10S2 and a molecular weight of 1305.68 g/mol. Its IUPAC name is N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 58208729
• Molecular Formula: C66H92N14O10S2
• Molecular Weight: 1305.68 g/mol
• Exact Mass: 1304.66
• IUPAC Name: N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: CCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C2CCC(C(=O)NCCCCNC(=O)N3CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N4CCC[C@H]4C(=O)Nc4sc(NC(=O)CCC)nc4-c4ccccc4)CC3)CC2)s1
• InChI: InChI=1S/C66H92N14O10S2/c1-7-19-51(82)71-64-74-53(43-21-11-9-12-22-43)60(91-64)76-58(86)48-25-17-35-79(48)62(88)47(39-50(81)40(3)67-5)42-27-29-46(30-28-42)57(85)69-33-15-16-34-70-66(90)78-37-31-45(32-38-78)55(73-56(84)41(4)68-6)63(89)80-36-18-26-49(80)59(87)77-61-54(44-23-13-10-14-24-44)75-65(92-61)72-52(83)20-8-2/h9-14,21-24,40-42,45-49,55,67-68H,7-8,15-20,25-39H2,1-6H3,(H,69,85)(H,70,90)(H,73,84)(H,76,86)(H,77,87)(H,71,74,82)(H,72,75,83)/t40-,41-,42?,46?,47-,48-,49-,55-/m0/s1
• InChIKey: FJMCYWMNGXREKF-WFUFCBQRSA-N
• XLogP: 7.37
• TPSA: 314.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1305.68
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide (CID 58208729) is N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide is CCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C2CCC(C(=O)NCCCCNC(=O)N3CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N4CCC[C@H]4C(=O)Nc4sc(NC(=O)CCC)nc4-c4ccccc4)CC3)CC2)s1.

What is the InChIKey of N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is FJMCYWMNGXREKF-WFUFCBQRSA-N. The full InChI is InChI=1S/C66H92N14O10S2/c1-7-19-51(82)71-64-74-53(43-21-11-9-12-22-43)60(91-64)76-58(86)48-25-17-35-79(48)62(88)47(39-50(81)40(3)67-5)42-27-29-46(30-28-42)57(85)69-33-15-16-34-70-66(90)78-37-31-45(32-38-78)55(73-56(84)41(4)68-6)63(89)80-36-18-26-49(80)59(87)77-61-54(44-23-13-10-14-24-44)75-65(92-61)72-52(83)20-8-2/h9-14,21-24,40-42,45-49,55,67-68H,7-8,15-20,25-39H2,1-6H3,(H,69,85)(H,70,90)(H,73,84)(H,76,86)(H,77,87)(H,71,74,82)(H,72,75,83)/t40-,41-,42?,46?,47-,48-,49-,55-/m0/s1.

What are the key properties of N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide?

N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 1305.68 g/mol, XLogP of 7.37, 29 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(methylamino)-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butyl]-4-[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 58208729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).