[(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate

C31H41N7O7 — CID 506674

About [(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate

[(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate (PubChem CID 506674) has the molecular formula C31H41N7O7 and a molecular weight of 623.71 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate
• PubChem CID: 506674
• Molecular Formula: C31H41N7O7
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.31
• IUPAC Name: [(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate
• SMILES: CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
• InChI: InChI=1S/C31H41N7O7/c1-6-20(17-39)34-28(41)24-14-22(45-31(44)35-21-10-8-7-9-11-21)16-38(24)30(43)26(19(4)5)37-29(42)25(18(2)3)36-27(40)23-15-32-12-13-33-23/h7-13,15,17-20,22,24-26H,6,14,16H2,1-5H3,(H,34,41)(H,35,44)(H,36,40)(H,37,42)/t20-,22+,24-,25-,26-/m0/s1
• InChIKey: IHBUCBGAEUGXQA-ZTQWSDBWSA-N
• XLogP: 1.68
• TPSA: 188.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate?

The IUPAC name of [(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate (CID 506674) is [(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate?

The canonical SMILES for [(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate is CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C.

What is the InChIKey of [(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate?

The InChIKey is IHBUCBGAEUGXQA-ZTQWSDBWSA-N. The full InChI is InChI=1S/C31H41N7O7/c1-6-20(17-39)34-28(41)24-14-22(45-31(44)35-21-10-8-7-9-11-21)16-38(24)30(43)26(19(4)5)37-29(42)25(18(2)3)36-27(40)23-15-32-12-13-33-23/h7-13,15,17-20,22,24-26H,6,14,16H2,1-5H3,(H,34,41)(H,35,44)(H,36,40)(H,37,42)/t20-,22+,24-,25-,26-/m0/s1.

What are the key properties of [(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate?

[(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate has a molecular weight of 623.71 g/mol, XLogP of 1.68, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-phenylcarbamate is sourced from PubChem (CID 506674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).