N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C31H37N5O5 — CID 166684825

About N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 166684825) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 166684825
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C31H37N5O5/c1-19(2)15-25(36-30(40)26-16-21-11-6-7-13-23(21)34-26)29(39)35-24(17-22-12-8-14-32-28(22)38)27(37)31(41)33-18-20-9-4-3-5-10-20/h3-7,9-11,13,16,19,22,24-25,34H,8,12,14-15,17-18H2,1-2H3,(H,32,38)(H,33,41)(H,35,39)(H,36,40)/t22-,24?,25-/m0/s1
• InChIKey: KRMKMNNZKUILTA-HSPGVUBUSA-N
• XLogP: 2.60
• TPSA: 149.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 166684825) is N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccccc1.

What is the InChIKey of N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is KRMKMNNZKUILTA-HSPGVUBUSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-19(2)15-25(36-30(40)26-16-21-11-6-7-13-23(21)34-26)29(39)35-24(17-22-12-8-14-32-28(22)38)27(37)31(41)33-18-20-9-4-3-5-10-20/h3-7,9-11,13,16,19,22,24-25,34H,8,12,14-15,17-18H2,1-2H3,(H,32,38)(H,33,41)(H,35,39)(H,36,40)/t22-,24?,25-/m0/s1.

What are the key properties of N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 2.60, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166684825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).