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

C37H39N5O4 — CID 11763458

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

benzyl N-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]carbamate (PubChem CID 11763458) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is benzyl N-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]carbamate
• PubChem CID: 11763458
• Molecular Formula: C37H39N5O4
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.30
• IUPAC Name: benzyl N-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]carbamate
• SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C37H39N5O4/c38-32(22-29-23-39-33-19-11-10-18-31(29)33)35(43)42-34(21-27-14-6-2-7-15-27)36(44)41-30(20-26-12-4-1-5-13-26)24-40-37(45)46-25-28-16-8-3-9-17-28/h1-19,23,30,32,34,39H,20-22,24-25,38H2,(H,40,45)(H,41,44)(H,42,43)/t30-,32+,34+/m1/s1
• InChIKey: JQCXNHXTUNXBDH-LLISZCHOSA-N
• XLogP: 4.42
• TPSA: 138.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]carbamate (CID 11763458) is benzyl N-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]carbamate.

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

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

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

The InChIKey is JQCXNHXTUNXBDH-LLISZCHOSA-N. The full InChI is InChI=1S/C37H39N5O4/c38-32(22-29-23-39-33-19-11-10-18-31(29)33)35(43)42-34(21-27-14-6-2-7-15-27)36(44)41-30(20-26-12-4-1-5-13-26)24-40-37(45)46-25-28-16-8-3-9-17-28/h1-19,23,30,32,34,39H,20-22,24-25,38H2,(H,40,45)(H,41,44)(H,42,43)/t30-,32+,34+/m1/s1.

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

benzyl N-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]carbamate has a molecular weight of 617.75 g/mol, XLogP of 4.42, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]carbamate is sourced from PubChem (CID 11763458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).