N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C32H38N6O4 — CID 166749589

About N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 166749589) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 166749589
• Molecular Formula: C32H38N6O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.30
• IUPAC Name: N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C#N)N3Cc4ccccc4C3)cc12
• InChI: InChI=1S/C32H38N6O4/c1-19(2)13-26(37-32(41)27-15-23-24(35-27)9-6-10-29(23)42-3)31(40)36-25(14-20-11-12-34-30(20)39)28(16-33)38-17-21-7-4-5-8-22(21)18-38/h4-10,15,19-20,25-26,28,35H,11-14,17-18H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/t20-,25-,26-,28?/m0/s1
• InChIKey: MQWATWVJHHNXCU-LXSMRAKRSA-N
• XLogP: 3.24
• TPSA: 139.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 166749589) is N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C#N)N3Cc4ccccc4C3)cc12.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is MQWATWVJHHNXCU-LXSMRAKRSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-19(2)13-26(37-32(41)27-15-23-24(35-27)9-6-10-29(23)42-3)31(40)36-25(14-20-11-12-34-30(20)39)28(16-33)38-17-21-7-4-5-8-22(21)18-38/h4-10,15,19-20,25-26,28,35H,11-14,17-18H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/t20-,25-,26-,28?/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 3.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 166749589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).