cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid

C28H30N2O5 — CID 178192652

About cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 178192652) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid
• PubChem CID: 178192652
• Molecular Formula: C28H30N2O5
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.22
• IUPAC Name: cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid
• SMILES: O=C(N[C@@H]1C[C@H]2C[C@@]2(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)C1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H30N2O5/c31-25(32)16-9-10-18(11-16)29-26(33)28-13-17(28)12-19(14-28)30-27(34)35-15-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-8,16-19,24H,9-15H2,(H,29,33)(H,30,34)(H,31,32)/t16-,17-,18+,19+,28+/m0/s1
• InChIKey: MDNXHEMRROWKSD-CYPXPBEQSA-N
• XLogP: 4.06
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 178192652) is cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@@H]1C[C@H]2C[C@@]2(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)C1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid?

The InChIKey is MDNXHEMRROWKSD-CYPXPBEQSA-N. The full InChI is InChI=1S/C28H30N2O5/c31-25(32)16-9-10-18(11-16)29-26(33)28-13-17(28)12-19(14-28)30-27(34)35-15-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-8,16-19,24H,9-15H2,(H,29,33)(H,30,34)(H,31,32)/t16-,17-,18+,19+,28+/m0/s1.

What are the key properties of cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid?

cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 474.56 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 178192652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).