N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide

C27H29N5O5 — CID 146362793

About N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide

N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide (PubChem CID 146362793) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide
• PubChem CID: 146362793
• Molecular Formula: C27H29N5O5
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide
• SMILES: Cn1c(C(=O)NCC(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)cc2ccccc21
• InChI: InChI=1S/C27H29N5O5/c1-32-21-10-6-5-9-18(21)14-22(32)26(36)30-16-23(33)31-20(13-19-11-12-28-25(19)35)24(34)27(37)29-15-17-7-3-2-4-8-17/h2-10,14,19-20H,11-13,15-16H2,1H3,(H,28,35)(H,29,37)(H,30,36)(H,31,33)/t19-,20-/m0/s1
• InChIKey: XIKDITYCVKOTKG-PMACEKPBSA-N
• XLogP: 0.80
• TPSA: 138.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide (CID 146362793) is N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide is Cn1c(C(=O)NCC(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)cc2ccccc21.

What is the InChIKey of N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide?

The InChIKey is XIKDITYCVKOTKG-PMACEKPBSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-32-21-10-6-5-9-18(21)14-22(32)26(36)30-16-23(33)31-20(13-19-11-12-28-25(19)35)24(34)27(37)29-15-17-7-3-2-4-8-17/h2-10,14,19-20H,11-13,15-16H2,1H3,(H,28,35)(H,29,37)(H,30,36)(H,31,33)/t19-,20-/m0/s1.

What are the key properties of N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide?

N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 0.80, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 146362793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).