(2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

C36H40N8O7 — CID 122221789

About (2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 122221789) has the molecular formula C36H40N8O7 and a molecular weight of 696.77 g/mol. Its IUPAC name is (2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 122221789
• Molecular Formula: C36H40N8O7
• Molecular Weight: 696.77 g/mol
• Exact Mass: 696.30
• IUPAC Name: (2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• SMILES: NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N1
• InChI: InChI=1S/C36H40N8O7/c37-25(14-21-10-12-23(45)13-11-21)32(47)41-27(15-20-6-2-1-3-7-20)34(49)43-30-17-29(44-36(30)51)35(50)42-28(33(48)40-19-31(38)46)16-22-18-39-26-9-5-4-8-24(22)26/h1-13,18,25,27-30,39,45H,14-17,19,37H2,(H2,38,46)(H,40,48)(H,41,47)(H,42,50)(H,43,49)(H,44,51)/t25-,27-,28-,29+,30-/m0/s1
• InChIKey: PRMORXKLXLYHJY-KWWFGEDRSA-N
• XLogP: -0.83
• TPSA: 250.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.77
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 122221789) is (2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N1.

What is the InChIKey of (2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is PRMORXKLXLYHJY-KWWFGEDRSA-N. The full InChI is InChI=1S/C36H40N8O7/c37-25(14-21-10-12-23(45)13-11-21)32(47)41-27(15-20-6-2-1-3-7-20)34(49)43-30-17-29(44-36(30)51)35(50)42-28(33(48)40-19-31(38)46)16-22-18-39-26-9-5-4-8-24(22)26/h1-13,18,25,27-30,39,45H,14-17,19,37H2,(H2,38,46)(H,40,48)(H,41,47)(H,42,50)(H,43,49)(H,44,51)/t25-,27-,28-,29+,30-/m0/s1.

What are the key properties of (2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

(2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 696.77 g/mol, XLogP of -0.83, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 122221789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).