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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide

C66H94N16O10S2 — CID 147748995

About 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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide

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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide (PubChem CID 147748995) has the molecular formula C66H94N16O10S2 and a molecular weight of 1335.71 g/mol. Its IUPAC name is 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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
• PubChem CID: 147748995
• Molecular Formula: C66H94N16O10S2
• Molecular Weight: 1335.71 g/mol
• Exact Mass: 1334.68
• IUPAC Name: 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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
• SMILES: CCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)C2CCCN2C(=O)C(NC(=O)[C@H](C)NC)C2CCN(C(=O)NCCCCCCNC(=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/C66H94N16O10S2/c1-7-21-49(83)71-63-75-51(43-23-13-11-14-24-43)59(93-63)77-57(87)47-27-19-35-81(47)61(89)53(73-55(85)41(3)67-5)45-29-37-79(38-30-45)65(91)69-33-17-9-10-18-34-70-66(92)80-39-31-46(32-40-80)54(74-56(86)42(4)68-6)62(90)82-36-20-28-48(82)58(88)78-60-52(44-25-15-12-16-26-44)76-64(94-60)72-50(84)22-8-2/h11-16,23-26,41-42,45-48,53-54,67-68H,7-10,17-22,27-40H2,1-6H3,(H,69,91)(H,70,92)(H,73,85)(H,74,86)(H,77,87)(H,78,88)(H,71,75,83)(H,72,76,84)/t41-,42-,47-,48?,53-,54?/m0/s1
• InChIKey: HBVFVUZCZQIBMO-MGOGIBPKSA-N
• XLogP: 6.56
• TPSA: 329.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1335.71
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	10
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 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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide?

The IUPAC name of 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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide (CID 147748995) is 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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide.

What is the SMILES notation for 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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide?

The canonical SMILES for 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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide is CCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)C2CCCN2C(=O)C(NC(=O)[C@H](C)NC)C2CCN(C(=O)NCCCCCCNC(=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 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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide?

The InChIKey is HBVFVUZCZQIBMO-MGOGIBPKSA-N. The full InChI is InChI=1S/C66H94N16O10S2/c1-7-21-49(83)71-63-75-51(43-23-13-11-14-24-43)59(93-63)77-57(87)47-27-19-35-81(47)61(89)53(73-55(85)41(3)67-5)45-29-37-79(38-30-45)65(91)69-33-17-9-10-18-34-70-66(92)80-39-31-46(32-40-80)54(74-56(86)42(4)68-6)62(90)82-36-20-28-48(82)58(88)78-60-52(44-25-15-12-16-26-44)76-64(94-60)72-50(84)22-8-2/h11-16,23-26,41-42,45-48,53-54,67-68H,7-10,17-22,27-40H2,1-6H3,(H,69,91)(H,70,92)(H,73,85)(H,74,86)(H,77,87)(H,78,88)(H,71,75,83)(H,72,76,84)/t41-,42-,47-,48?,53-,54?/m0/s1.

What are the key properties of 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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide?

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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide has a molecular weight of 1335.71 g/mol, XLogP of 6.56, 29 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[6-[[4-[2-[2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide is sourced from PubChem (CID 147748995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).