(4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

C38H64N10O12S — CID 11542480

About (4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 11542480) has the molecular formula C38H64N10O12S and a molecular weight of 885.05 g/mol. Its IUPAC name is (4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 11542480
• Molecular Formula: C38H64N10O12S
• Molecular Weight: 885.05 g/mol
• Exact Mass: 884.44
• IUPAC Name: (4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=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)C(C)C
• InChI: InChI=1S/C38H64N10O12S/c1-20(2)15-22(16-28(50)48-60)35(56)46-32(21(3)4)37(58)44-24(12-13-31(53)54)36(57)42-17-29(51)41-18-30(52)43-23(34(39)55)9-7-8-14-40-27(49)11-6-5-10-26-33-25(19-61-26)45-38(59)47-33/h20-26,32-33,60H,5-19H2,1-4H3,(H2,39,55)(H,40,49)(H,41,51)(H,42,57)(H,43,52)(H,44,58)(H,46,56)(H,48,50)(H,53,54)(H2,45,47,59)/t22?,23-,24-,25-,26-,32-,33-/m0/s1
• InChIKey: KWUPXIBOFYKCMW-HXTCMKAQSA-N
• XLogP: -1.75
• TPSA: 345.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.05
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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 (4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 11542480) is (4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is CC(C)CC(CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=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)C(C)C.

What is the InChIKey of (4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is KWUPXIBOFYKCMW-HXTCMKAQSA-N. The full InChI is InChI=1S/C38H64N10O12S/c1-20(2)15-22(16-28(50)48-60)35(56)46-32(21(3)4)37(58)44-24(12-13-31(53)54)36(57)42-17-29(51)41-18-30(52)43-23(34(39)55)9-7-8-14-40-27(49)11-6-5-10-26-33-25(19-61-26)45-38(59)47-33/h20-26,32-33,60H,5-19H2,1-4H3,(H2,39,55)(H,40,49)(H,41,51)(H,42,57)(H,43,52)(H,44,58)(H,46,56)(H,48,50)(H,53,54)(H2,45,47,59)/t22?,23-,24-,25-,26-,32-,33-/m0/s1.

What are the key properties of (4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 885.05 g/mol, XLogP of -1.75, 29 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[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]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11542480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).