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

C64H90N16O10S2 — CID 88968139

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-[4-[[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-carbonyl]amino]butyl]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-[4-[[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-carbonyl]amino]butyl]piperidine-1-carboxamide (PubChem CID 88968139) has the molecular formula C64H90N16O10S2 and a molecular weight of 1307.66 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-[4-[[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-carbonyl]amino]butyl]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-[4-[[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-carbonyl]amino]butyl]piperidine-1-carboxamide
• PubChem CID: 88968139
• Molecular Formula: C64H90N16O10S2
• Molecular Weight: 1307.66 g/mol
• Exact Mass: 1306.65
• 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-[4-[[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-carbonyl]amino]butyl]piperidine-1-carboxamide
• SMILES: CCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCN(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/C64H90N16O10S2/c1-7-19-47(81)69-61-73-49(41-21-11-9-12-22-41)57(91-61)75-55(85)45-25-17-33-79(45)59(87)51(71-53(83)39(3)65-5)43-27-35-77(36-28-43)63(89)67-31-15-16-32-68-64(90)78-37-29-44(30-38-78)52(72-54(84)40(4)66-6)60(88)80-34-18-26-46(80)56(86)76-58-50(42-23-13-10-14-24-42)74-62(92-58)70-48(82)20-8-2/h9-14,21-24,39-40,43-46,51-52,65-66H,7-8,15-20,25-38H2,1-6H3,(H,67,89)(H,68,90)(H,71,83)(H,72,84)(H,75,85)(H,76,86)(H,69,73,81)(H,70,74,82)/t39-,40-,45-,46-,51-,52-/m0/s1
• InChIKey: AJOKRNYJXOWQHC-MYNGCFQESA-N
• XLogP: 5.78
• TPSA: 329.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1307.66
LogP ≤ 5	5.78
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-[4-[[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-carbonyl]amino]butyl]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-[4-[[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-carbonyl]amino]butyl]piperidine-1-carboxamide (CID 88968139) 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-[4-[[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-carbonyl]amino]butyl]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-[4-[[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-carbonyl]amino]butyl]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-[4-[[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-carbonyl]amino]butyl]piperidine-1-carboxamide is CCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCN(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 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-[4-[[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-carbonyl]amino]butyl]piperidine-1-carboxamide?

The InChIKey is AJOKRNYJXOWQHC-MYNGCFQESA-N. The full InChI is InChI=1S/C64H90N16O10S2/c1-7-19-47(81)69-61-73-49(41-21-11-9-12-22-41)57(91-61)75-55(85)45-25-17-33-79(45)59(87)51(71-53(83)39(3)65-5)43-27-35-77(36-28-43)63(89)67-31-15-16-32-68-64(90)78-37-29-44(30-38-78)52(72-54(84)40(4)66-6)60(88)80-34-18-26-46(80)56(86)76-58-50(42-23-13-10-14-24-42)74-62(92-58)70-48(82)20-8-2/h9-14,21-24,39-40,43-46,51-52,65-66H,7-8,15-20,25-38H2,1-6H3,(H,67,89)(H,68,90)(H,71,83)(H,72,84)(H,75,85)(H,76,86)(H,69,73,81)(H,70,74,82)/t39-,40-,45-,46-,51-,52-/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-[4-[[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-carbonyl]amino]butyl]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-[4-[[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-carbonyl]amino]butyl]piperidine-1-carboxamide has a molecular weight of 1307.66 g/mol, XLogP of 5.78, 27 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-[4-[[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-carbonyl]amino]butyl]piperidine-1-carboxamide is sourced from PubChem (CID 88968139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).