(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-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C42H64N10O13S — CID 11629393

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-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 11629393) has the molecular formula C42H64N10O13S and a molecular weight of 949.10 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-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 11629393
• Molecular Formula: C42H64N10O13S
• Molecular Weight: 949.10 g/mol
• Exact Mass: 948.44
• 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-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(CC(=O)NO)C(=O)N[C@@H](Cc1ccc(O)cc1)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
• InChI: InChI=1S/C42H64N10O13S/c1-23(2)17-25(19-33(55)52-65)39(61)49-29(18-24-10-12-26(53)13-11-24)41(63)48-28(14-15-36(58)59)40(62)46-20-34(56)45-21-35(57)47-27(38(43)60)7-5-6-16-44-32(54)9-4-3-8-31-37-30(22-66-31)50-42(64)51-37/h10-13,23,25,27-31,37,53,65H,3-9,14-22H2,1-2H3,(H2,43,60)(H,44,54)(H,45,56)(H,46,62)(H,47,57)(H,48,63)(H,49,61)(H,52,55)(H,58,59)(H2,50,51,64)/t25?,27-,28-,29-,30-,31-,37-/m0/s1
• InChIKey: YRSRMSHGTOFOHU-NOGVEOBMSA-N
• XLogP: -1.46
• TPSA: 365.68 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.10
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 11629393) 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-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is CC(C)CC(CC(=O)NO)C(=O)N[C@@H](Cc1ccc(O)cc1)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.

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-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is YRSRMSHGTOFOHU-NOGVEOBMSA-N. The full InChI is InChI=1S/C42H64N10O13S/c1-23(2)17-25(19-33(55)52-65)39(61)49-29(18-24-10-12-26(53)13-11-24)41(63)48-28(14-15-36(58)59)40(62)46-20-34(56)45-21-35(57)47-27(38(43)60)7-5-6-16-44-32(54)9-4-3-8-31-37-30(22-66-31)50-42(64)51-37/h10-13,23,25,27-31,37,53,65H,3-9,14-22H2,1-2H3,(H2,43,60)(H,44,54)(H,45,56)(H,46,62)(H,47,57)(H,48,63)(H,49,61)(H,52,55)(H,58,59)(H2,50,51,64)/t25?,27-,28-,29-,30-,31-,37-/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-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 949.10 g/mol, XLogP of -1.46, 30 rotatable bonds, 13 hydrogen bond donors, and 13 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-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11629393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).