(4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C35H51N9O9 — CID 10723717

About (4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10723717) has the molecular formula C35H51N9O9 and a molecular weight of 741.85 g/mol. Its IUPAC name is (4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10723717
• Molecular Formula: C35H51N9O9
• Molecular Weight: 741.85 g/mol
• Exact Mass: 741.38
• IUPAC Name: (4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N=[N+]=[N-]
• InChI: InChI=1S/C35H51N9O9/c1-18(2)14-25(33(51)43-44-37)41-34(52)29(19(3)4)42-31(49)24(12-13-27(45)46)39-32(50)26(16-28(47)53-35(5,6)7)40-30(48)22(36)15-20-17-38-23-11-9-8-10-21(20)23/h8-11,17-19,22,24-26,29,38H,12-16,36H2,1-7H3,(H,39,50)(H,40,48)(H,41,52)(H,42,49)(H,45,46)/t22-,24+,25+,26-,29-/m1/s1
• InChIKey: WKRVNFZHIRNTQX-GOOYXMSESA-N
• XLogP: 2.11
• TPSA: 287.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.85
LogP ≤ 5	2.11
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 (4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 10723717) is (4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N=[N+]=[N-].

What is the InChIKey of (4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WKRVNFZHIRNTQX-GOOYXMSESA-N. The full InChI is InChI=1S/C35H51N9O9/c1-18(2)14-25(33(51)43-44-37)41-34(52)29(19(3)4)42-31(49)24(12-13-27(45)46)39-32(50)26(16-28(47)53-35(5,6)7)40-30(48)22(36)15-20-17-38-23-11-9-8-10-21(20)23/h8-11,17-19,22,24-26,29,38H,12-16,36H2,1-7H3,(H,39,50)(H,40,48)(H,41,52)(H,42,49)(H,45,46)/t22-,24+,25+,26-,29-/m1/s1.

What are the key properties of (4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 741.85 g/mol, XLogP of 2.11, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2R)-1-[[(2S)-1-azido-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10723717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).