cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

C28H37N3O3 — CID 118684055

IUPACcis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)cc1
InChIInChI=1S/C28H37N3O3/c1-18(2)17-31(22-7-5-4-6-8-22)26-14-11-20(23-16-24(23)27(32)33)15-25(26)30-28(34)29-21-12-9-19(3)10-13-21/h9-15,18,22-24H,4-8,16-17H2,1-3H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1
InChIKeyAHNMZQOTEVUTJH-DNQXCXABSA-N
MW463.62 g/mol
LogP6.62
Rot. Bonds8

About cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118684055) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118684055
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Namecis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)cc1
InChIInChI=1S/C28H37N3O3/c1-18(2)17-31(22-7-5-4-6-8-22)26-14-11-20(23-16-24(23)27(32)33)15-25(26)30-28(34)29-21-12-9-19(3)10-13-21/h9-15,18,22-24H,4-8,16-17H2,1-3H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1
InChIKeyAHNMZQOTEVUTJH-DNQXCXABSA-N
XLogP6.62
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 118684055) is cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is Cc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)cc1.
What is the InChIKey of cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is AHNMZQOTEVUTJH-DNQXCXABSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-18(2)17-31(22-7-5-4-6-8-22)26-14-11-20(23-16-24(23)27(32)33)15-25(26)30-28(34)29-21-12-9-19(3)10-13-21/h9-15,18,22-24H,4-8,16-17H2,1-3H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 463.62 g/mol, XLogP of 6.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118684055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).