N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide

C21H22N6O5 — CID 163948647

About N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 163948647) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 163948647
• Molecular Formula: C21H22N6O5
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.17
• IUPAC Name: N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2ccc3n(c2=O)[C@H](C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)CC3)no1
• InChI: InChI=1S/C21H22N6O5/c1-11-8-16(26-32-11)19(29)25-15-4-2-14-3-5-17(27(14)21(15)31)20(30)24-13(10-22)9-12-6-7-23-18(12)28/h2,4,8,12-13,17H,3,5-7,9H2,1H3,(H,23,28)(H,24,30)(H,25,29)/t12-,13-,17-/m0/s1
• InChIKey: RXJGORXZRBZQGD-DCGLDWPTSA-N
• XLogP: 0.42
• TPSA: 159.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 163948647) is N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc3n(c2=O)[C@H](C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)CC3)no1.

What is the InChIKey of N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is RXJGORXZRBZQGD-DCGLDWPTSA-N. The full InChI is InChI=1S/C21H22N6O5/c1-11-8-16(26-32-11)19(29)25-15-4-2-14-3-5-17(27(14)21(15)31)20(30)24-13(10-22)9-12-6-7-23-18(12)28/h2,4,8,12-13,17H,3,5-7,9H2,1H3,(H,23,28)(H,24,30)(H,25,29)/t12-,13-,17-/m0/s1.

What are the key properties of N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 438.44 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 163948647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).