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

C38H52N4O7 — CID 11319902

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

trans-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propylcyclopropane-1-carboxylic acid (PubChem CID 11319902) has the molecular formula C38H52N4O7 and a molecular weight of 676.86 g/mol. Its IUPAC name is trans-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propylcyclopropane-1-carboxylic acid
• PubChem CID: 11319902
• Molecular Formula: C38H52N4O7
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.38
• IUPAC Name: trans-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propylcyclopropane-1-carboxylic acid
• SMILES: CCC[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)O
• InChI: InChI=1S/C38H52N4O7/c1-5-12-28-20-38(28,37(47)48)41-34(44)31-19-29(49-22-27-17-11-16-25-13-9-10-18-30(25)27)21-42(31)36(46)32(23(2)3)40-35(45)33(39-24(4)43)26-14-7-6-8-15-26/h9-11,13,16-18,23,26,28-29,31-33H,5-8,12,14-15,19-22H2,1-4H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,29+,31-,32-,33-,38-/m0/s1
• InChIKey: MOFFIVKSFIOCFY-CESVYPJZSA-N
• XLogP: 4.31
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of trans-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propylcyclopropane-1-carboxylic acid (CID 11319902) is trans-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propylcyclopropane-1-carboxylic acid.

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

The canonical SMILES for trans-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propylcyclopropane-1-carboxylic acid is CCC[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)O.

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

The InChIKey is MOFFIVKSFIOCFY-CESVYPJZSA-N. The full InChI is InChI=1S/C38H52N4O7/c1-5-12-28-20-38(28,37(47)48)41-34(44)31-19-29(49-22-27-17-11-16-25-13-9-10-18-30(25)27)21-42(31)36(46)32(23(2)3)40-35(45)33(39-24(4)43)26-14-7-6-8-15-26/h9-11,13,16-18,23,26,28-29,31-33H,5-8,12,14-15,19-22H2,1-4H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,29+,31-,32-,33-,38-/m0/s1.

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

trans-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propylcyclopropane-1-carboxylic acid has a molecular weight of 676.86 g/mol, XLogP of 4.31, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11319902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).