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

C25H32ClN3O3 — CID 118676162

IUPACcis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H32ClN3O3/c1-15(2)13-29(14-16(3)4)23-10-9-17(18-12-19(18)24(30)31)11-22(23)28-25(32)27-21-8-6-5-7-20(21)26/h5-11,15-16,18-19H,12-14H2,1-4H3,(H,30,31)(H2,27,28,32)/t18-,19-/m1/s1
InChIKeyLEOJHYSQUOMQTE-RTBURBONSA-N
MW458.00 g/mol
LogP6.29
Rot. Bonds9

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

cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676162) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118676162
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Namecis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H32ClN3O3/c1-15(2)13-29(14-16(3)4)23-10-9-17(18-12-19(18)24(30)31)11-22(23)28-25(32)27-21-8-6-5-7-20(21)26/h5-11,15-16,18-19H,12-14H2,1-4H3,(H,30,31)(H2,27,28,32)/t18-,19-/m1/s1
InChIKeyLEOJHYSQUOMQTE-RTBURBONSA-N
XLogP6.29
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 56.29
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-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 118676162) is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is CC(C)CN(CC(C)C)c1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)Nc1ccccc1Cl.
What is the InChIKey of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LEOJHYSQUOMQTE-RTBURBONSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-15(2)13-29(14-16(3)4)23-10-9-17(18-12-19(18)24(30)31)11-22(23)28-25(32)27-21-8-6-5-7-20(21)26/h5-11,15-16,18-19H,12-14H2,1-4H3,(H,30,31)(H2,27,28,32)/t18-,19-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 458.00 g/mol, XLogP of 6.29, 9 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-[bis(2-methylpropyl)amino]-3-[(2-chlorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).