[4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C35H46N8O10S — CID 172948272

About [4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 172948272) has the molecular formula C35H46N8O10S and a molecular weight of 770.87 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 172948272
• Molecular Formula: C35H46N8O10S
• Molecular Weight: 770.87 g/mol
• Exact Mass: 770.31
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)[C@H](NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C35H46N8O10S/c1-20(2)29(41-28(44)8-4-3-7-27-30-26(19-54-27)40-34(48)42-30)32(46)39-25(6-5-17-37-33(36)47)31(45)38-22-11-9-21(10-12-22)18-52-35(49)53-24-15-13-23(14-16-24)43(50)51/h9-16,20,25-27,29-30H,3-8,17-19H2,1-2H3,(H,38,45)(H,39,46)(H,41,44)(H3,36,37,47)(H2,40,42,48)/t25-,26+,27+,29-,30+/m0/s1
• InChIKey: VWFZSJMJZWXSFR-NARUKUFRSA-N
• XLogP: 3.05
• TPSA: 262.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.87
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	7
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 172948272) is [4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is VWFZSJMJZWXSFR-NARUKUFRSA-N. The full InChI is InChI=1S/C35H46N8O10S/c1-20(2)29(41-28(44)8-4-3-7-27-30-26(19-54-27)40-34(48)42-30)32(46)39-25(6-5-17-37-33(36)47)31(45)38-22-11-9-21(10-12-22)18-52-35(49)53-24-15-13-23(14-16-24)43(50)51/h9-16,20,25-27,29-30H,3-8,17-19H2,1-2H3,(H,38,45)(H,39,46)(H,41,44)(H3,36,37,47)(H2,40,42,48)/t25-,26+,27+,29-,30+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 770.87 g/mol, XLogP of 3.05, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 172948272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).