(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C38H42N6O9 — CID 175735696

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 175735696) has the molecular formula C38H42N6O9 and a molecular weight of 726.79 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
• PubChem CID: 175735696
• Molecular Formula: C38H42N6O9
• Molecular Weight: 726.79 g/mol
• Exact Mass: 726.30
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
• SMILES: N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C38H42N6O9/c39-28(18-24-12-13-26-10-4-5-11-27(26)17-24)34(48)42-30(19-23-7-2-1-3-8-23)35(49)43-31(20-25-9-6-16-40-21-25)36(50)44-32(22-45)37(51)41-29(38(52)53)14-15-33(46)47/h1-13,16-17,21,28-32,45H,14-15,18-20,22,39H2,(H,41,51)(H,42,48)(H,43,49)(H,44,50)(H,46,47)(H,52,53)/t28-,29-,30-,31-,32+/m1/s1
• InChIKey: XSPUUOQPSOAYSZ-ROQXEPJXSA-N
• XLogP: 0.47
• TPSA: 250.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.79
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 175735696) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The InChIKey is XSPUUOQPSOAYSZ-ROQXEPJXSA-N. The full InChI is InChI=1S/C38H42N6O9/c39-28(18-24-12-13-26-10-4-5-11-27(26)17-24)34(48)42-30(19-23-7-2-1-3-8-23)35(49)43-31(20-25-9-6-16-40-21-25)36(50)44-32(22-45)37(51)41-29(38(52)53)14-15-33(46)47/h1-13,16-17,21,28-32,45H,14-15,18-20,22,39H2,(H,41,51)(H,42,48)(H,43,49)(H,44,50)(H,46,47)(H,52,53)/t28-,29-,30-,31-,32+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 726.79 g/mol, XLogP of 0.47, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 175735696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).