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

C36H46N4O7 — CID 5278197

IUPAC1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-phenylphenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2-c2ccccc2)CC1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIInChI=1S/C36H46N4O7/c1-22(2)30(38-33(43)31(37-23(3)41)25-14-8-5-9-15-25)34(44)40-21-26(20-28(40)32(42)39-36(18-19-36)35(45)46)47-29-17-11-10-16-27(29)24-12-6-4-7-13-24/h4,6-7,10-13,16-17,22,25-26,28,30-31H,5,8-9,14-15,18-21H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)(H,45,46)/t26-,28?,30+,31+/m1/s1
InChIKeyIAYSXYGHLJIKNW-NSBNBVSRSA-N
MW646.79 g/mol
LogP3.66
Rot. Bonds12

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

1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-phenylphenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 5278197) has the molecular formula C36H46N4O7 and a molecular weight of 646.79 g/mol. Its IUPAC name is 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-phenylphenoxy)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-phenylphenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID5278197
Molecular FormulaC36H46N4O7
Molecular Weight646.79 g/mol
Exact Mass646.34
IUPAC Name1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-phenylphenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2-c2ccccc2)CC1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIInChI=1S/C36H46N4O7/c1-22(2)30(38-33(43)31(37-23(3)41)25-14-8-5-9-15-25)34(44)40-21-26(20-28(40)32(42)39-36(18-19-36)35(45)46)47-29-17-11-10-16-27(29)24-12-6-4-7-13-24/h4,6-7,10-13,16-17,22,25-26,28,30-31H,5,8-9,14-15,18-21H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)(H,45,46)/t26-,28?,30+,31+/m1/s1
InChIKeyIAYSXYGHLJIKNW-NSBNBVSRSA-N
XLogP3.66
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.79
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-phenylphenoxy)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-phenylphenoxy)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-phenylphenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 5278197) is 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-phenylphenoxy)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-phenylphenoxy)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-phenylphenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2-c2ccccc2)CC1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1.
What is the InChIKey of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-phenylphenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is IAYSXYGHLJIKNW-NSBNBVSRSA-N. The full InChI is InChI=1S/C36H46N4O7/c1-22(2)30(38-33(43)31(37-23(3)41)25-14-8-5-9-15-25)34(44)40-21-26(20-28(40)32(42)39-36(18-19-36)35(45)46)47-29-17-11-10-16-27(29)24-12-6-4-7-13-24/h4,6-7,10-13,16-17,22,25-26,28,30-31H,5,8-9,14-15,18-21H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)(H,45,46)/t26-,28?,30+,31+/m1/s1.
What are the key properties of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-phenylphenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-phenylphenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 646.79 g/mol, XLogP of 3.66, 12 rotatable bonds, 4 hydrogen bond donors, and 6 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-phenylphenoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 5278197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).