tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate

C35H54N8O7 — CID 10508907

About tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate

tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 10508907) has the molecular formula C35H54N8O7 and a molecular weight of 698.87 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate
• PubChem CID: 10508907
• Molecular Formula: C35H54N8O7
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.41
• IUPAC Name: tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate
• SMILES: CCCC[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)NN
• InChI: InChI=1S/C35H54N8O7/c1-7-8-13-25(31(46)42-37)39-33(48)29(20(2)3)41-32(47)27-15-11-16-43(27)34(49)26(18-28(44)50-35(4,5)6)40-30(45)23(36)17-21-19-38-24-14-10-9-12-22(21)24/h9-10,12,14,19-20,23,25-27,29,38H,7-8,11,13,15-18,36-37H2,1-6H3,(H,39,48)(H,40,45)(H,41,47)(H,42,46)/t23-,25+,26-,27+,29-/m1/s1
• InChIKey: GKPPEJQHAYTSRR-PPADKEBPSA-N
• XLogP: 1.05
• TPSA: 230.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate?

The IUPAC name of tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate (CID 10508907) is tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate is CCCC[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)NN.

What is the InChIKey of tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate?

The InChIKey is GKPPEJQHAYTSRR-PPADKEBPSA-N. The full InChI is InChI=1S/C35H54N8O7/c1-7-8-13-25(31(46)42-37)39-33(48)29(20(2)3)41-32(47)27-15-11-16-43(27)34(49)26(18-28(44)50-35(4,5)6)40-30(45)23(36)17-21-19-38-24-14-10-9-12-22(21)24/h9-10,12,14,19-20,23,25-27,29,38H,7-8,11,13,15-18,36-37H2,1-6H3,(H,39,48)(H,40,45)(H,41,47)(H,42,46)/t23-,25+,26-,27+,29-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate?

tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 698.87 g/mol, XLogP of 1.05, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 10508907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).