(2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C30H43N5O10S — CID 90944441

About (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 90944441) has the molecular formula C30H43N5O10S and a molecular weight of 665.77 g/mol. Its IUPAC name is (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
• PubChem CID: 90944441
• Molecular Formula: C30H43N5O10S
• Molecular Weight: 665.77 g/mol
• Exact Mass: 665.27
• IUPAC Name: (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
• SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](OCc1cccc(NC(=O)CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1)C(=O)O
• InChI: InChI=1S/C30H43N5O10S/c1-30(2,3)45-29(42)35-24(27(40)43-4)25(26(38)39)44-15-17-8-7-9-18(14-17)32-22(37)12-13-31-21(36)11-6-5-10-20-23-19(16-46-20)33-28(41)34-23/h7-9,14,19-20,23-25H,5-6,10-13,15-16H2,1-4H3,(H,31,36)(H,32,37)(H,35,42)(H,38,39)(H2,33,34,41)/t19-,20-,23-,24-,25-/m0/s1
• InChIKey: KZJWADMBHMGQHC-HHRCKSQXSA-N
• XLogP: 1.89
• TPSA: 210.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.77
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?

The IUPAC name of (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 90944441) is (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

What is the SMILES notation for (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?

The canonical SMILES for (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](OCc1cccc(NC(=O)CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?

The InChIKey is KZJWADMBHMGQHC-HHRCKSQXSA-N. The full InChI is InChI=1S/C30H43N5O10S/c1-30(2,3)45-29(42)35-24(27(40)43-4)25(26(38)39)44-15-17-8-7-9-18(14-17)32-22(37)12-13-31-21(36)11-6-5-10-20-23-19(16-46-20)33-28(41)34-23/h7-9,14,19-20,23-25H,5-6,10-13,15-16H2,1-4H3,(H,31,36)(H,32,37)(H,35,42)(H,38,39)(H2,33,34,41)/t19-,20-,23-,24-,25-/m0/s1.

What are the key properties of (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?

(2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 665.77 g/mol, XLogP of 1.89, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[3-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propanoylamino]phenyl]methoxy]-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 90944441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).