1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide

C22H29N5O4 — CID 167331699

About 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide

1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide (PubChem CID 167331699) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide
• PubChem CID: 167331699
• Molecular Formula: C22H29N5O4
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.22
• IUPAC Name: 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)n1c(C(N)=O)cc2ccccc21
• InChI: InChI=1S/C22H29N5O4/c1-12(2)9-18(27-16-6-4-3-5-13(16)11-17(27)20(24)29)22(31)26-15(19(23)28)10-14-7-8-25-21(14)30/h3-6,11-12,14-15,18H,7-10H2,1-2H3,(H2,23,28)(H2,24,29)(H,25,30)(H,26,31)/t14-,15-,18-/m0/s1
• InChIKey: JQWLQOOLSBQLIS-MPGHIAIKSA-N
• XLogP: 0.82
• TPSA: 149.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide?

The IUPAC name of 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide (CID 167331699) is 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide.

What is the SMILES notation for 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide?

The canonical SMILES for 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide is CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)n1c(C(N)=O)cc2ccccc21.

What is the InChIKey of 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide?

The InChIKey is JQWLQOOLSBQLIS-MPGHIAIKSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-12(2)9-18(27-16-6-4-3-5-13(16)11-17(27)20(24)29)22(31)26-15(19(23)28)10-14-7-8-25-21(14)30/h3-6,11-12,14-15,18H,7-10H2,1-2H3,(H2,23,28)(H2,24,29)(H,25,30)(H,26,31)/t14-,15-,18-/m0/s1.

What are the key properties of 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide?

1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]indole-2-carboxamide is sourced from PubChem (CID 167331699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).