(2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C35H45N7O6 — CID 101084729

About (2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 101084729) has the molecular formula C35H45N7O6 and a molecular weight of 659.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 101084729
• Molecular Formula: C35H45N7O6
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.34
• IUPAC Name: (2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC1NC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O)Cc2c1[nH]c1ccccc21
• InChI: InChI=1S/C35H45N7O6/c1-19(2)29(36)34(46)42-15-9-14-28(42)33(45)37-18-27-30-23(22-12-7-8-13-24(22)40-30)17-26(39-27)32(44)41-25(16-21-10-5-4-6-11-21)31(43)38-20(3)35(47)48/h4-8,10-13,19-20,25-29,39-40H,9,14-18,36H2,1-3H3,(H,37,45)(H,38,43)(H,41,44)(H,47,48)/t20-,25-,26?,27?,28-,29-/m0/s1
• InChIKey: MQMCQRDCZWMXGT-OGAWVLMISA-N
• XLogP: 1.13
• TPSA: 198.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 101084729) is (2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC1NC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O)Cc2c1[nH]c1ccccc21.

What is the InChIKey of (2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The InChIKey is MQMCQRDCZWMXGT-OGAWVLMISA-N. The full InChI is InChI=1S/C35H45N7O6/c1-19(2)29(36)34(46)42-15-9-14-28(42)33(45)37-18-27-30-23(22-12-7-8-13-24(22)40-30)17-26(39-27)32(44)41-25(16-21-10-5-4-6-11-21)31(43)38-20(3)35(47)48/h4-8,10-13,19-20,25-29,39-40H,9,14-18,36H2,1-3H3,(H,37,45)(H,38,43)(H,41,44)(H,47,48)/t20-,25-,26?,27?,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 659.79 g/mol, XLogP of 1.13, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[1-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 101084729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).