(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid

C33H43N7O6 — CID 146018349

About (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid

(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 146018349) has the molecular formula C33H43N7O6 and a molecular weight of 633.75 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid
• PubChem CID: 146018349
• Molecular Formula: C33H43N7O6
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.33
• IUPAC Name: (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid
• SMILES: CN[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
• InChI: InChI=1S/C33H43N7O6/c1-35-27(18-21-10-3-2-4-11-21)31(43)40-17-8-7-15-28(40)30(42)39-26(19-22-20-37-24-13-6-5-12-23(22)24)29(41)38-25(32(44)45)14-9-16-36-33(34)46/h2-6,10-13,20,25-28,35,37H,7-9,14-19H2,1H3,(H,38,41)(H,39,42)(H,44,45)(H3,34,36,46)/t25-,26-,27+,28-/m0/s1
• InChIKey: GRFGUBWUIVUIRE-BPXGVECKSA-N
• XLogP: 1.42
• TPSA: 198.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid (CID 146018349) is (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid is CN[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid?

The InChIKey is GRFGUBWUIVUIRE-BPXGVECKSA-N. The full InChI is InChI=1S/C33H43N7O6/c1-35-27(18-21-10-3-2-4-11-21)31(43)40-17-8-7-15-28(40)30(42)39-26(19-22-20-37-24-13-6-5-12-23(22)24)29(41)38-25(32(44)45)14-9-16-36-33(34)46/h2-6,10-13,20,25-28,35,37H,7-9,14-19H2,1H3,(H,38,41)(H,39,42)(H,44,45)(H3,34,36,46)/t25-,26-,27+,28-/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid?

(2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 633.75 g/mol, XLogP of 1.42, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 146018349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).