cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid

C34H39N3O5 — CID 178195722

About cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid

cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 178195722) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid
• PubChem CID: 178195722
• Molecular Formula: C34H39N3O5
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.29
• IUPAC Name: cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid
• SMILES: CN(Cc1ccccc1)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCCC[C@H]1C(=O)O
• InChI: InChI=1S/C34H39N3O5/c1-37(20-23-12-4-2-5-13-23)21-31(32(38)35-30-19-7-3-6-18-28(30)33(39)40)36-34(41)42-22-29-26-16-10-8-14-24(26)25-15-9-11-17-27(25)29/h2,4-5,8-17,28-31H,3,6-7,18-22H2,1H3,(H,35,38)(H,36,41)(H,39,40)/t28-,30+,31?/m1/s1
• InChIKey: QLYKYFQXFIMUJW-IBBQOIMNSA-N
• XLogP: 5.18
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid?

The IUPAC name of cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid (CID 178195722) is cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid is CN(Cc1ccccc1)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCCC[C@H]1C(=O)O.

What is the InChIKey of cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid?

The InChIKey is QLYKYFQXFIMUJW-IBBQOIMNSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-37(20-23-12-4-2-5-13-23)21-31(32(38)35-30-19-7-3-6-18-28(30)33(39)40)36-34(41)42-22-29-26-16-10-8-14-24(26)25-15-9-11-17-27(25)29/h2,4-5,8-17,28-31H,3,6-7,18-22H2,1H3,(H,35,38)(H,36,41)(H,39,40)/t28-,30+,31?/m1/s1.

What are the key properties of cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid?

cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 569.70 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 178195722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).