cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide

C34H40FN5O5 — CID 51350681

About cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide

cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide (PubChem CID 51350681) has the molecular formula C34H40FN5O5 and a molecular weight of 617.72 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide
• PubChem CID: 51350681
• Molecular Formula: C34H40FN5O5
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.30
• IUPAC Name: cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C34H40FN5O5/c35-24-14-10-23(11-15-24)19-29(31(37)42)39-34(45)30(20-21-6-2-1-3-7-21)40-32(43)26-8-4-5-9-28(26)38-33(44)27(36)18-22-12-16-25(41)17-13-22/h1-3,6-7,10-17,26-30,41H,4-5,8-9,18-20,36H2,(H2,37,42)(H,38,44)(H,39,45)(H,40,43)/t26-,27+,28+,29+,30+/m1/s1
• InChIKey: CKJLFFBHZULOJJ-MZBLVXSRSA-N
• XLogP: 2.02
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide?

The IUPAC name of cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide (CID 51350681) is cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide is NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide?

The InChIKey is CKJLFFBHZULOJJ-MZBLVXSRSA-N. The full InChI is InChI=1S/C34H40FN5O5/c35-24-14-10-23(11-15-24)19-29(31(37)42)39-34(45)30(20-21-6-2-1-3-7-21)40-32(43)26-8-4-5-9-28(26)38-33(44)27(36)18-22-12-16-25(41)17-13-22/h1-3,6-7,10-17,26-30,41H,4-5,8-9,18-20,36H2,(H2,37,42)(H,38,44)(H,39,45)(H,40,43)/t26-,27+,28+,29+,30+/m1/s1.

What are the key properties of cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide?

cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide has a molecular weight of 617.72 g/mol, XLogP of 2.02, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 51350681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).