(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid

C31H43N9O14 — CID 25108794

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid (PubChem CID 25108794) has the molecular formula C31H43N9O14 and a molecular weight of 765.73 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid
• PubChem CID: 25108794
• Molecular Formula: C31H43N9O14
• Molecular Weight: 765.73 g/mol
• Exact Mass: 765.29
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid
• SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C
• InChI: InChI=1S/C31H43N9O14/c1-14(2)26(34-15(3)41)31(52)39-21(13-25(46)47)30(51)37-18(8-10-22(32)42)27(48)36-19(9-11-23(33)43)28(49)38-20(12-24(44)45)29(50)35-16-4-6-17(7-5-16)40(53)54/h4-7,14,18-21,26H,8-13H2,1-3H3,(H2,32,42)(H2,33,43)(H,34,41)(H,35,50)(H,36,48)(H,37,51)(H,38,49)(H,39,52)(H,44,45)(H,46,47)/t18-,19-,20-,21-,26-/m0/s1
• InChIKey: VVWWRGPLMCUBMS-OMBBDDRHSA-N
• XLogP: -2.89
• TPSA: 378.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.73
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid (CID 25108794) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid is CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid?

The InChIKey is VVWWRGPLMCUBMS-OMBBDDRHSA-N. The full InChI is InChI=1S/C31H43N9O14/c1-14(2)26(34-15(3)41)31(52)39-21(13-25(46)47)30(51)37-18(8-10-22(32)42)27(48)36-19(9-11-23(33)43)28(49)38-20(12-24(44)45)29(50)35-16-4-6-17(7-5-16)40(53)54/h4-7,14,18-21,26H,8-13H2,1-3H3,(H2,32,42)(H2,33,43)(H,34,41)(H,35,50)(H,36,48)(H,37,51)(H,38,49)(H,39,52)(H,44,45)(H,46,47)/t18-,19-,20-,21-,26-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid has a molecular weight of 765.73 g/mol, XLogP of -2.89, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 25108794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).