(2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C35H47N3O7 — CID 500639

About (2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

(2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 500639) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is (2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 500639
• Molecular Formula: C35H47N3O7
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.34
• IUPAC Name: (2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CC[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C35H47N3O7/c1-4-26-18-35(26,33(41)42)37-31(39)29-17-27(44-21-25-15-10-14-23-11-8-9-16-28(23)25)19-38(29)32(40)30(24-12-6-5-7-13-24)36-34(43)45-20-22(2)3/h8-11,14-16,22,24,26-27,29-30H,4-7,12-13,17-21H2,1-3H3,(H,36,43)(H,37,39)(H,41,42)/t26-,27+,29-,30-,35?/m0/s1
• InChIKey: UINIUABSGNQPKG-JXRUBBMYSA-N
• XLogP: 5.03
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of (2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 500639) is (2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for (2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is CC[C@H]1CC1(NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)O.

What is the InChIKey of (2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is UINIUABSGNQPKG-JXRUBBMYSA-N. The full InChI is InChI=1S/C35H47N3O7/c1-4-26-18-35(26,33(41)42)37-31(39)29-17-27(44-21-25-15-10-14-23-11-8-9-16-28(23)25)19-38(29)32(40)30(24-12-6-5-7-13-24)36-34(43)45-20-22(2)3/h8-11,14-16,22,24,26-27,29-30H,4-7,12-13,17-21H2,1-3H3,(H,36,43)(H,37,39)(H,41,42)/t26-,27+,29-,30-,35?/m0/s1.

What are the key properties of (2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?

(2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 621.78 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 500639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).