N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide

C22H31N5O3 — CID 166156677

About N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide

N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide (PubChem CID 166156677) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide
• PubChem CID: 166156677
• Molecular Formula: C22H31N5O3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.24
• IUPAC Name: N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide
• SMILES: Cc1cccc2[nH]c(C(=O)N[C@H](C(=O)N[C@H](N)C[C@@H]3CCNC3=O)C(C)(C)C)cc12
• InChI: InChI=1S/C22H31N5O3/c1-12-6-5-7-15-14(12)11-16(25-15)20(29)27-18(22(2,3)4)21(30)26-17(23)10-13-8-9-24-19(13)28/h5-7,11,13,17-18,25H,8-10,23H2,1-4H3,(H,24,28)(H,26,30)(H,27,29)/t13-,17-,18+/m0/s1
• InChIKey: BPHYHJVKLDDSMX-DOPJRALCSA-N
• XLogP: 1.55
• TPSA: 129.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide (CID 166156677) is N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide is Cc1cccc2[nH]c(C(=O)N[C@H](C(=O)N[C@H](N)C[C@@H]3CCNC3=O)C(C)(C)C)cc12.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The InChIKey is BPHYHJVKLDDSMX-DOPJRALCSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-12-6-5-7-15-14(12)11-16(25-15)20(29)27-18(22(2,3)4)21(30)26-17(23)10-13-8-9-24-19(13)28/h5-7,11,13,17-18,25H,8-10,23H2,1-4H3,(H,24,28)(H,26,30)(H,27,29)/t13-,17-,18+/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide?

N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 1.55, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166156677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).