(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

C43H52N8O11S2 — CID 21126268

About (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 21126268) has the molecular formula C43H52N8O11S2 and a molecular weight of 921.07 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 21126268
• Molecular Formula: C43H52N8O11S2
• Molecular Weight: 921.07 g/mol
• Exact Mass: 920.32
• IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C43H52N8O11S2/c1-43(2,3)62-42(59)45-20-18-36(52)46-31(23-27-25-50(33-15-9-8-14-28(27)33)64-35-17-11-10-16-34(35)51(60)61)40(57)47-29(19-21-63-4)39(56)49-32(24-37(53)54)41(58)48-30(38(44)55)22-26-12-6-5-7-13-26/h5-17,25,29-32H,18-24H2,1-4H3,(H2,44,55)(H,45,59)(H,46,52)(H,47,57)(H,48,58)(H,49,56)(H,53,54)/t29-,30-,31-,32-/m0/s1
• InChIKey: NPAAAHSOIQBGRD-YDPTYEFTSA-N
• XLogP: 3.46
• TPSA: 283.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.07
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', '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-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (CID 21126268) is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@H](Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is NPAAAHSOIQBGRD-YDPTYEFTSA-N. The full InChI is InChI=1S/C43H52N8O11S2/c1-43(2,3)62-42(59)45-20-18-36(52)46-31(23-27-25-50(33-15-9-8-14-28(27)33)64-35-17-11-10-16-34(35)51(60)61)40(57)47-29(19-21-63-4)39(56)49-32(24-37(53)54)41(58)48-30(38(44)55)22-26-12-6-5-7-13-26/h5-17,25,29-32H,18-24H2,1-4H3,(H2,44,55)(H,45,59)(H,46,52)(H,47,57)(H,48,58)(H,49,56)(H,53,54)/t29-,30-,31-,32-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 921.07 g/mol, XLogP of 3.46, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 21126268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).