(4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid

C35H49N9O12 — CID 11981242

About (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 11981242) has the molecular formula C35H49N9O12 and a molecular weight of 787.83 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 11981242
• Molecular Formula: C35H49N9O12
• Molecular Weight: 787.83 g/mol
• Exact Mass: 787.35
• IUPAC Name: (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NCc1ccccc1N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
• InChI: InChI=1S/C35H49N9O12/c1-4-18(2)30(38-15-21-7-5-6-8-22(21)36)35(54)40-19(3)32(51)43-25(17-45)33(52)39-16-28(47)41-24(13-20-9-11-27(46)26(14-20)44(55)56)34(53)42-23(31(37)50)10-12-29(48)49/h5-9,11,14,18-19,23-25,30,38,45-46H,4,10,12-13,15-17,36H2,1-3H3,(H2,37,50)(H,39,52)(H,40,54)(H,41,47)(H,42,53)(H,43,51)(H,48,49)/t18-,19-,23-,24-,25-,30-/m0/s1
• InChIKey: INRATIAPCVOIPK-QNNWFCFNSA-N
• XLogP: -1.95
• TPSA: 347.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.83
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid (CID 11981242) is (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NCc1ccccc1N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CCC(=O)O)C(N)=O.

What is the InChIKey of (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is INRATIAPCVOIPK-QNNWFCFNSA-N. The full InChI is InChI=1S/C35H49N9O12/c1-4-18(2)30(38-15-21-7-5-6-8-22(21)36)35(54)40-19(3)32(51)43-25(17-45)33(52)39-16-28(47)41-24(13-20-9-11-27(46)26(14-20)44(55)56)34(53)42-23(31(37)50)10-12-29(48)49/h5-9,11,14,18-19,23-25,30,38,45-46H,4,10,12-13,15-17,36H2,1-3H3,(H2,37,50)(H,39,52)(H,40,54)(H,41,47)(H,42,53)(H,43,51)(H,48,49)/t18-,19-,23-,24-,25-,30-/m0/s1.

What are the key properties of (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 787.83 g/mol, XLogP of -1.95, 23 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminophenyl)methylamino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11981242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).