(3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C31H43N9O9 — CID 10842316

About (3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10842316) has the molecular formula C31H43N9O9 and a molecular weight of 685.74 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10842316
• Molecular Formula: C31H43N9O9
• Molecular Weight: 685.74 g/mol
• Exact Mass: 685.32
• IUPAC Name: (3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N=[N+]=[N-]
• InChI: InChI=1S/C31H43N9O9/c1-15(2)25(30(48)35-16(3)26(44)39-40-33)38-29(47)21(12-23(41)42)37-28(46)22(13-24(43)49-31(4,5)6)36-27(45)19(32)11-17-14-34-20-10-8-7-9-18(17)20/h7-10,14-16,19,21-22,25,34H,11-13,32H2,1-6H3,(H,35,48)(H,36,45)(H,37,46)(H,38,47)(H,41,42)/t16-,19+,21-,22+,25+/m0/s1
• InChIKey: KATULBZIHIKPSC-WDOWMGBNSA-N
• XLogP: 0.70
• TPSA: 287.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.74
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 10842316) is (3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N=[N+]=[N-].

What is the InChIKey of (3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is KATULBZIHIKPSC-WDOWMGBNSA-N. The full InChI is InChI=1S/C31H43N9O9/c1-15(2)25(30(48)35-16(3)26(44)39-40-33)38-29(47)21(12-23(41)42)37-28(46)22(13-24(43)49-31(4,5)6)36-27(45)19(32)11-17-14-34-20-10-8-7-9-18(17)20/h7-10,14-16,19,21-22,25,34H,11-13,32H2,1-6H3,(H,35,48)(H,36,45)(H,37,46)(H,38,47)(H,41,42)/t16-,19+,21-,22+,25+/m0/s1.

What are the key properties of (3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 685.74 g/mol, XLogP of 0.70, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[[(2R)-1-[[(2S)-1-azido-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10842316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).