N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide

C35H44N4O5 — CID 11490340

About N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide

N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 11490340) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 11490340
• Molecular Formula: C35H44N4O5
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.33
• IUPAC Name: N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide
• SMILES: C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N2CCCC2=O)cc(N2CCCC2=O)c1)C(=O)NC1C[C@@H]2CC[C@H]1C2
• InChI: InChI=1S/C35H44N4O5/c1-22(34(43)36-29-18-24-11-12-25(29)16-24)15-31(40)30(17-23-7-3-2-4-8-23)37-35(44)26-19-27(38-13-5-9-32(38)41)21-28(20-26)39-14-6-10-33(39)42/h2-4,7-8,19-22,24-25,29-31,40H,5-6,9-18H2,1H3,(H,36,43)(H,37,44)/t22-,24-,25+,29?,30+,31+/m1/s1
• InChIKey: YYPLTABNJHRIHA-QFPUQICVSA-N
• XLogP: 3.97
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide (CID 11490340) is N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide is C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N2CCCC2=O)cc(N2CCCC2=O)c1)C(=O)NC1C[C@@H]2CC[C@H]1C2.

What is the InChIKey of N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is YYPLTABNJHRIHA-QFPUQICVSA-N. The full InChI is InChI=1S/C35H44N4O5/c1-22(34(43)36-29-18-24-11-12-25(29)16-24)15-31(40)30(17-23-7-3-2-4-8-23)37-35(44)26-19-27(38-13-5-9-32(38)41)21-28(20-26)39-14-6-10-33(39)42/h2-4,7-8,19-22,24-25,29-31,40H,5-6,9-18H2,1H3,(H,36,43)(H,37,44)/t22-,24-,25+,29?,30+,31+/m1/s1.

What are the key properties of N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide?

N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 600.76 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 11490340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).