1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C37H48N4O8 — CID 5278198

IUPAC1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2ccccc2O[C@@H]2CC(C(=O)NC3(C(=O)O)CC3)N(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C3CCCCC3)C(C)C)C2)cc1
InChIInChI=1S/C37H48N4O8/c1-22(2)31(39-34(44)32(38-23(3)42)25-10-6-5-7-11-25)35(45)41-21-27(20-29(41)33(43)40-37(18-19-37)36(46)47)49-30-13-9-8-12-28(30)24-14-16-26(48-4)17-15-24/h8-9,12-17,22,25,27,29,31-32H,5-7,10-11,18-21H2,1-4H3,(H,38,42)(H,39,44)(H,40,43)(H,46,47)/t27-,29?,31+,32+/m1/s1
InChIKeyQHYOMHNHUVMOBM-FFLWSMLMSA-N
MW676.81 g/mol
LogP3.67
Rot. Bonds13

About 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 5278198) has the molecular formula C37H48N4O8 and a molecular weight of 676.81 g/mol. Its IUPAC name is 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID5278198
Molecular FormulaC37H48N4O8
Molecular Weight676.81 g/mol
Exact Mass676.35
IUPAC Name1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2ccccc2O[C@@H]2CC(C(=O)NC3(C(=O)O)CC3)N(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C3CCCCC3)C(C)C)C2)cc1
InChIInChI=1S/C37H48N4O8/c1-22(2)31(39-34(44)32(38-23(3)42)25-10-6-5-7-11-25)35(45)41-21-27(20-29(41)33(43)40-37(18-19-37)36(46)47)49-30-13-9-8-12-28(30)24-14-16-26(48-4)17-15-24/h8-9,12-17,22,25,27,29,31-32H,5-7,10-11,18-21H2,1-4H3,(H,38,42)(H,39,44)(H,40,43)(H,46,47)/t27-,29?,31+,32+/m1/s1
InChIKeyQHYOMHNHUVMOBM-FFLWSMLMSA-N
XLogP3.67
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.81
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 5278198) is 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is COc1ccc(-c2ccccc2O[C@@H]2CC(C(=O)NC3(C(=O)O)CC3)N(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C3CCCCC3)C(C)C)C2)cc1.
What is the InChIKey of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is QHYOMHNHUVMOBM-FFLWSMLMSA-N. The full InChI is InChI=1S/C37H48N4O8/c1-22(2)31(39-34(44)32(38-23(3)42)25-10-6-5-7-11-25)35(45)41-21-27(20-29(41)33(43)40-37(18-19-37)36(46)47)49-30-13-9-8-12-28(30)24-14-16-26(48-4)17-15-24/h8-9,12-17,22,25,27,29,31-32H,5-7,10-11,18-21H2,1-4H3,(H,38,42)(H,39,44)(H,40,43)(H,46,47)/t27-,29?,31+,32+/m1/s1.
What are the key properties of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 676.81 g/mol, XLogP of 3.67, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 5278198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).