benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate

C31H34N6O5 — CID 10984657

About benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate

benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate (PubChem CID 10984657) has the molecular formula C31H34N6O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate
• PubChem CID: 10984657
• Molecular Formula: C31H34N6O5
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.26
• IUPAC Name: benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate
• SMILES: NC(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C31H34N6O5/c32-24(16-22-17-34-25-14-8-7-13-23(22)25)29(39)36-26(15-20-9-3-1-4-10-20)30(40)37-27(28(33)38)18-35-31(41)42-19-21-11-5-2-6-12-21/h1-14,17,24,26-27,34H,15-16,18-19,32H2,(H2,33,38)(H,35,41)(H,36,39)(H,37,40)/t24-,26-,27-/m0/s1
• InChIKey: MTQATMHMAXESRJ-URORMMCBSA-N
• XLogP: 1.66
• TPSA: 181.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate (CID 10984657) is benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate is NC(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.

What is the InChIKey of benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate?

The InChIKey is MTQATMHMAXESRJ-URORMMCBSA-N. The full InChI is InChI=1S/C31H34N6O5/c32-24(16-22-17-34-25-14-8-7-13-23(22)25)29(39)36-26(15-20-9-3-1-4-10-20)30(40)37-27(28(33)38)18-35-31(41)42-19-21-11-5-2-6-12-21/h1-14,17,24,26-27,34H,15-16,18-19,32H2,(H2,33,38)(H,35,41)(H,36,39)(H,37,40)/t24-,26-,27-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate?

benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate has a molecular weight of 570.65 g/mol, XLogP of 1.66, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 10984657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).