cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid

C38H52N4O7 — CID 3008398

About cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid

cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid (PubChem CID 3008398) has the molecular formula C38H52N4O7 and a molecular weight of 676.86 g/mol. Its IUPAC name is cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
• PubChem CID: 3008398
• Molecular Formula: C38H52N4O7
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.38
• IUPAC Name: cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
• SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@@H]1C(C)C)C(C)C)C1CCCCC1
• InChI: InChI=1S/C38H52N4O7/c1-22(2)30-19-38(30,37(47)48)41-34(44)31-18-28(49-21-27-16-11-15-25-12-9-10-17-29(25)27)20-42(31)36(46)32(23(3)4)40-35(45)33(39-24(5)43)26-13-7-6-8-14-26/h9-12,15-17,22-23,26,28,30-33H,6-8,13-14,18-21H2,1-5H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,30-,31+,32+,33+,38-/m1/s1
• InChIKey: NILCJIYRWVBKFX-FIMFPACCSA-N
• XLogP: 4.17
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid (CID 3008398) is cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)N[C@]1(C(=O)O)C[C@@H]1C(C)C)C(C)C)C1CCCCC1.

What is the InChIKey of cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?

The InChIKey is NILCJIYRWVBKFX-FIMFPACCSA-N. The full InChI is InChI=1S/C38H52N4O7/c1-22(2)30-19-38(30,37(47)48)41-34(44)31-18-28(49-21-27-16-11-15-25-12-9-10-17-29(25)27)20-42(31)36(46)32(23(3)4)40-35(45)33(39-24(5)43)26-13-7-6-8-14-26/h9-12,15-17,22-23,26,28,30-33H,6-8,13-14,18-21H2,1-5H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,30-,31+,32+,33+,38-/m1/s1.

What are the key properties of cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid?

cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid has a molecular weight of 676.86 g/mol, XLogP of 4.17, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 3008398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).