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

C32H45N9O10 — CID 10532880

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

(3R)-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10532880) has the molecular formula C32H45N9O10 and a molecular weight of 715.76 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10532880
• Molecular Formula: C32H45N9O10
• Molecular Weight: 715.76 g/mol
• Exact Mass: 715.33
• IUPAC Name: (3R)-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N=[N+]=[N-]
• InChI: InChI=1S/C32H45N9O10/c1-16(2)10-21(31(50)40-41-34)37-28(47)22(12-25(43)44)38-30(49)24(15-42)39-29(48)23(13-26(45)51-32(3,4)5)36-27(46)19(33)11-17-14-35-20-9-7-6-8-18(17)20/h6-9,14,16,19,21-24,35,42H,10-13,15,33H2,1-5H3,(H,36,46)(H,37,47)(H,38,49)(H,39,48)(H,43,44)/t19-,21+,22-,23-,24+/m1/s1
• InChIKey: GYAXALKWQIBZDQ-BTMIILLNSA-N
• XLogP: 0.06
• TPSA: 307.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.76
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (3R)-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 10532880) is (3R)-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is GYAXALKWQIBZDQ-BTMIILLNSA-N. The full InChI is InChI=1S/C32H45N9O10/c1-16(2)10-21(31(50)40-41-34)37-28(47)22(12-25(43)44)38-30(49)24(15-42)39-29(48)23(13-26(45)51-32(3,4)5)36-27(46)19(33)11-17-14-35-20-9-7-6-8-18(17)20/h6-9,14,16,19,21-24,35,42H,10-13,15,33H2,1-5H3,(H,36,46)(H,37,47)(H,38,49)(H,39,48)(H,43,44)/t19-,21+,22-,23-,24+/m1/s1.

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

(3R)-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 715.76 g/mol, XLogP of 0.06, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10532880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).