2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid

C37H38ClN7O8 — CID 22875858

About 2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid

2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid (PubChem CID 22875858) has the molecular formula C37H38ClN7O8 and a molecular weight of 744.21 g/mol. Its IUPAC name is 2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid
• PubChem CID: 22875858
• Molecular Formula: C37H38ClN7O8
• Molecular Weight: 744.21 g/mol
• Exact Mass: 743.25
• IUPAC Name: 2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid
• SMILES: NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C37H38ClN7O8/c38-22-11-9-19(10-12-22)13-30(34(48)43-29(32(40)46)16-25(36(50)51)37(52)53)45-35(49)31(15-21-18-42-28-8-4-2-6-24(21)28)44-33(47)26(39)14-20-17-41-27-7-3-1-5-23(20)27/h1-12,17-18,25-26,29-31,41-42H,13-16,39H2,(H2,40,46)(H,43,48)(H,44,47)(H,45,49)(H,50,51)(H,52,53)/t26-,29+,30+,31+/m1/s1
• InChIKey: FMWRFNGSAKYSDM-DEGSFCBCSA-N
• XLogP: 1.77
• TPSA: 262.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.21
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid?

The IUPAC name of 2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid (CID 22875858) is 2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid.

What is the SMILES notation for 2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid?

The canonical SMILES for 2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid is NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12.

What is the InChIKey of 2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid?

The InChIKey is FMWRFNGSAKYSDM-DEGSFCBCSA-N. The full InChI is InChI=1S/C37H38ClN7O8/c38-22-11-9-19(10-12-22)13-30(34(48)43-29(32(40)46)16-25(36(50)51)37(52)53)45-35(49)31(15-21-18-42-28-8-4-2-6-24(21)28)44-33(47)26(39)14-20-17-41-27-7-3-1-5-23(20)27/h1-12,17-18,25-26,29-31,41-42H,13-16,39H2,(H2,40,46)(H,43,48)(H,44,47)(H,45,49)(H,50,51)(H,52,53)/t26-,29+,30+,31+/m1/s1.

What are the key properties of 2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid?

2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid has a molecular weight of 744.21 g/mol, XLogP of 1.77, 17 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-oxopropyl]propanedioic acid is sourced from PubChem (CID 22875858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).