N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide

C30H31N5O3 — CID 54230600

About N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide

N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide (PubChem CID 54230600) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide
• PubChem CID: 54230600
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide
• SMILES: CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccc(NC(=O)c3ccccc3)cc2C1
• InChI: InChI=1S/C30H31N5O3/c1-30(2,31)29(38)34-26(15-21-16-32-25-11-7-6-10-24(21)25)28(37)35-17-20-12-13-23(14-22(20)18-35)33-27(36)19-8-4-3-5-9-19/h3-14,16,26,32H,15,17-18,31H2,1-2H3,(H,33,36)(H,34,38)/t26-/m1/s1
• InChIKey: QIZCHTNPVKWZRY-AREMUKBSSA-N
• XLogP: 3.73
• TPSA: 120.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide?

The IUPAC name of N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide (CID 54230600) is N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide.

What is the SMILES notation for N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide?

The canonical SMILES for N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide is CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccc(NC(=O)c3ccccc3)cc2C1.

What is the InChIKey of N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide?

The InChIKey is QIZCHTNPVKWZRY-AREMUKBSSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-30(2,31)29(38)34-26(15-21-16-32-25-11-7-6-10-24(21)25)28(37)35-17-20-12-13-23(14-22(20)18-35)33-27(36)19-8-4-3-5-9-19/h3-14,16,26,32H,15,17-18,31H2,1-2H3,(H,33,36)(H,34,38)/t26-/m1/s1.

What are the key properties of N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide?

N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide has a molecular weight of 509.61 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-1,3-dihydroisoindol-5-yl]benzamide is sourced from PubChem (CID 54230600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).