N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C42H64N10O10S — CID 11665141

About N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 11665141) has the molecular formula C42H64N10O10S and a molecular weight of 901.10 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• PubChem CID: 11665141
• Molecular Formula: C42H64N10O10S
• Molecular Weight: 901.10 g/mol
• Exact Mass: 900.45
• IUPAC Name: N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• SMILES: CC(C)CC(CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
• InChI: InChI=1S/C42H64N10O10S/c1-25(2)19-27(21-34(54)51-62)39(58)48-29(20-26-11-4-3-5-12-26)41(60)52-18-10-14-31(52)40(59)46-22-35(55)45-23-36(56)47-28(38(43)57)13-8-9-17-44-33(53)16-7-6-15-32-37-30(24-63-32)49-42(61)50-37/h3-5,11-12,25,27-32,37,62H,6-10,13-24H2,1-2H3,(H2,43,57)(H,44,53)(H,45,55)(H,46,59)(H,47,56)(H,48,58)(H,51,54)(H2,49,50,61)/t27?,28-,29-,30-,31-,32-,37-/m0/s1
• InChIKey: DHSWWHWAUABUGD-MUXOGOENSA-N
• XLogP: -0.52
• TPSA: 299.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.10
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The IUPAC name of N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 11665141) is N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

What is the SMILES notation for N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The canonical SMILES for N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CC(C)CC(CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O.

What is the InChIKey of N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The InChIKey is DHSWWHWAUABUGD-MUXOGOENSA-N. The full InChI is InChI=1S/C42H64N10O10S/c1-25(2)19-27(21-34(54)51-62)39(58)48-29(20-26-11-4-3-5-12-26)41(60)52-18-10-14-31(52)40(59)46-22-35(55)45-23-36(56)47-28(38(43)57)13-8-9-17-44-33(53)16-7-6-15-32-37-30(24-63-32)49-42(61)50-37/h3-5,11-12,25,27-32,37,62H,6-10,13-24H2,1-2H3,(H2,43,57)(H,44,53)(H,45,55)(H,46,59)(H,47,56)(H,48,58)(H,51,54)(H2,49,50,61)/t27?,28-,29-,30-,31-,32-,37-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 901.10 g/mol, XLogP of -0.52, 26 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 11665141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).