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

C26H34ClN3O3 — CID 118676081

IUPACcis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)c(Cl)c1
InChIInChI=1S/C26H34ClN3O3/c1-15(2)13-30(14-16(3)4)24-9-7-18(19-12-20(19)25(31)32)11-23(24)29-26(33)28-22-8-6-17(5)10-21(22)27/h6-11,15-16,19-20H,12-14H2,1-5H3,(H,31,32)(H2,28,29,33)/t19-,20-/m1/s1
InChIKeyVMGWRZDIXPLEQN-WOJBJXKFSA-N
MW472.03 g/mol
LogP6.60
Rot. Bonds9

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

cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676081) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118676081
Molecular FormulaC26H34ClN3O3
Molecular Weight472.03 g/mol
Exact Mass471.23
IUPAC Namecis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)c(Cl)c1
InChIInChI=1S/C26H34ClN3O3/c1-15(2)13-30(14-16(3)4)24-9-7-18(19-12-20(19)25(31)32)11-23(24)29-26(33)28-22-8-6-17(5)10-21(22)27/h6-11,15-16,19-20H,12-14H2,1-5H3,(H,31,32)(H2,28,29,33)/t19-,20-/m1/s1
InChIKeyVMGWRZDIXPLEQN-WOJBJXKFSA-N
XLogP6.60
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 56.60
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-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 118676081) is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-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)CC(C)C)c(Cl)c1.
What is the InChIKey of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VMGWRZDIXPLEQN-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-15(2)13-30(14-16(3)4)24-9-7-18(19-12-20(19)25(31)32)11-23(24)29-26(33)28-22-8-6-17(5)10-21(22)27/h6-11,15-16,19-20H,12-14H2,1-5H3,(H,31,32)(H2,28,29,33)/t19-,20-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(2-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 472.03 g/mol, XLogP of 6.60, 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-chloro-4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).