(3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C41H62N10O13S — CID 11513532

About (3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 11513532) has the molecular formula C41H62N10O13S and a molecular weight of 935.07 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 11513532
• Molecular Formula: C41H62N10O13S
• Molecular Weight: 935.07 g/mol
• Exact Mass: 934.42
• IUPAC Name: (3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(CC(=O)NO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)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/C41H62N10O13S/c1-22(2)15-24(17-32(54)51-64)38(60)47-28(18-35(57)58)40(62)48-27(16-23-10-12-25(52)13-11-23)39(61)45-19-33(55)44-20-34(56)46-26(37(42)59)7-5-6-14-43-31(53)9-4-3-8-30-36-29(21-65-30)49-41(63)50-36/h10-13,22,24,26-30,36,52,64H,3-9,14-21H2,1-2H3,(H2,42,59)(H,43,53)(H,44,55)(H,45,61)(H,46,56)(H,47,60)(H,48,62)(H,51,54)(H,57,58)(H2,49,50,63)/t24?,26-,27-,28-,29-,30-,36-/m0/s1
• InChIKey: HUQVEKYYVDEFAP-MAUUEJADSA-N
• XLogP: -1.85
• TPSA: 365.68 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.07
LogP ≤ 5	-1.85
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 (3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 11513532) is (3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC(C)CC(CC(=O)NO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)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 (3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is HUQVEKYYVDEFAP-MAUUEJADSA-N. The full InChI is InChI=1S/C41H62N10O13S/c1-22(2)15-24(17-32(54)51-64)38(60)47-28(18-35(57)58)40(62)48-27(16-23-10-12-25(52)13-11-23)39(61)45-19-33(55)44-20-34(56)46-26(37(42)59)7-5-6-14-43-31(53)9-4-3-8-30-36-29(21-65-30)49-41(63)50-36/h10-13,22,24,26-30,36,52,64H,3-9,14-21H2,1-2H3,(H2,42,59)(H,43,53)(H,44,55)(H,45,61)(H,46,56)(H,47,60)(H,48,62)(H,51,54)(H,57,58)(H2,49,50,63)/t24?,26-,27-,28-,29-,30-,36-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 935.07 g/mol, XLogP of -1.85, 29 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11513532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).