N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C25H31N5O5 — CID 166893601

About N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 166893601) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 166893601
• Molecular Formula: C25H31N5O5
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(O)CC#N)cc12
• InChI: InChI=1S/C25H31N5O5/c1-35-22-4-2-3-17-16(22)13-20(28-17)25(34)30-19(11-14-5-6-14)24(33)29-18(21(31)7-9-26)12-15-8-10-27-23(15)32/h2-4,13-15,18-19,21,28,31H,5-8,10-12H2,1H3,(H,27,32)(H,29,33)(H,30,34)/t15-,18-,19-,21?/m0/s1
• InChIKey: KMAGERZYKSSKHK-MKBFOZKYSA-N
• XLogP: 1.36
• TPSA: 156.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 166893601) is N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(O)CC#N)cc12.

What is the InChIKey of N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is KMAGERZYKSSKHK-MKBFOZKYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-35-22-4-2-3-17-16(22)13-20(28-17)25(34)30-19(11-14-5-6-14)24(33)29-18(21(31)7-9-26)12-15-8-10-27-23(15)32/h2-4,13-15,18-19,21,28,31H,5-8,10-12H2,1H3,(H,27,32)(H,29,33)(H,30,34)/t15-,18-,19-,21?/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 1.36, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-cyano-3-hydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 166893601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).