(3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide

C27H33N5O6 — CID 163492065

About (3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide

(3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide (PubChem CID 163492065) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is (3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: (3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
• PubChem CID: 163492065
• Molecular Formula: C27H33N5O6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.24
• IUPAC Name: (3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
• SMILES: CC(C)C[C@H](NC(=O)C1O[C@H]1C(=O)NCCc1ccccn1)C(=O)NC1(C(N)=O)C[C@H]1c1ccc(O)cc1
• InChI: InChI=1S/C27H33N5O6/c1-15(2)13-20(23(34)32-27(26(28)37)14-19(27)16-6-8-18(33)9-7-16)31-25(36)22-21(38-22)24(35)30-12-10-17-5-3-4-11-29-17/h3-9,11,15,19-22,33H,10,12-14H2,1-2H3,(H2,28,37)(H,30,35)(H,31,36)(H,32,34)/t19-,20-,21+,22?,27?/m0/s1
• InChIKey: CNMNCITVQOHKNH-NPIOPESYSA-N
• XLogP: 0.27
• TPSA: 176.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?

The IUPAC name of (3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide (CID 163492065) is (3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide.

What is the SMILES notation for (3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?

The canonical SMILES for (3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide is CC(C)C[C@H](NC(=O)C1O[C@H]1C(=O)NCCc1ccccn1)C(=O)NC1(C(N)=O)C[C@H]1c1ccc(O)cc1.

What is the InChIKey of (3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?

The InChIKey is CNMNCITVQOHKNH-NPIOPESYSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-15(2)13-20(23(34)32-27(26(28)37)14-19(27)16-6-8-18(33)9-7-16)31-25(36)22-21(38-22)24(35)30-12-10-17-5-3-4-11-29-17/h3-9,11,15,19-22,33H,10,12-14H2,1-2H3,(H2,28,37)(H,30,35)(H,31,36)(H,32,34)/t19-,20-,21+,22?,27?/m0/s1.

What are the key properties of (3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide?

(3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide has a molecular weight of 523.59 g/mol, XLogP of 0.27, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-N-[(2S)-1-[[(2S)-1-carbamoyl-2-(4-hydroxyphenyl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide is sourced from PubChem (CID 163492065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).