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

C28H37N3O3 — CID 118676184

IUPACcis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@@H]2C[C@@H]2C(=O)O)cc1NC(=O)Nc1ccc(C2CC2)cc1
InChIInChI=1S/C28H37N3O3/c1-17(2)15-31(16-18(3)4)26-12-9-21(23-14-24(23)27(32)33)13-25(26)30-28(34)29-22-10-7-20(8-11-22)19-5-6-19/h7-13,17-19,23-24H,5-6,14-16H2,1-4H3,(H,32,33)(H2,29,30,34)/t23-,24-/m0/s1
InChIKeyNBEQZUODWKQMBB-ZEQRLZLVSA-N
MW463.62 g/mol
LogP6.51
Rot. Bonds10

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

cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676184) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118676184
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Namecis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@@H]2C[C@@H]2C(=O)O)cc1NC(=O)Nc1ccc(C2CC2)cc1
InChIInChI=1S/C28H37N3O3/c1-17(2)15-31(16-18(3)4)26-12-9-21(23-14-24(23)27(32)33)13-25(26)30-28(34)29-22-10-7-20(8-11-22)19-5-6-19/h7-13,17-19,23-24H,5-6,14-16H2,1-4H3,(H,32,33)(H2,29,30,34)/t23-,24-/m0/s1
InChIKeyNBEQZUODWKQMBB-ZEQRLZLVSA-N
XLogP6.51
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 118676184) is cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is CC(C)CN(CC(C)C)c1ccc([C@@H]2C[C@@H]2C(=O)O)cc1NC(=O)Nc1ccc(C2CC2)cc1.
What is the InChIKey of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is NBEQZUODWKQMBB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-17(2)15-31(16-18(3)4)26-12-9-21(23-14-24(23)27(32)33)13-25(26)30-28(34)29-22-10-7-20(8-11-22)19-5-6-19/h7-13,17-19,23-24H,5-6,14-16H2,1-4H3,(H,32,33)(H2,29,30,34)/t23-,24-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 463.62 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).