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

C27H36N2O3 — CID 118676159

IUPACcis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C27H36N2O3/c1-17(2)15-29(16-18(3)4)25-11-10-21(22-14-23(22)27(31)32)13-24(25)28-26(30)12-20-8-6-19(5)7-9-20/h6-11,13,17-18,22-23H,12,14-16H2,1-5H3,(H,28,30)(H,31,32)/t22-,23-/m1/s1
InChIKeyHDBBJVKQLBZQER-DHIUTWEWSA-N
MW436.60 g/mol
LogP5.48
Rot. Bonds10

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

cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676159) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118676159
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Namecis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C27H36N2O3/c1-17(2)15-29(16-18(3)4)25-11-10-21(22-14-23(22)27(31)32)13-24(25)28-26(30)12-20-8-6-19(5)7-9-20/h6-11,13,17-18,22-23H,12,14-16H2,1-5H3,(H,28,30)(H,31,32)/t22-,23-/m1/s1
InChIKeyHDBBJVKQLBZQER-DHIUTWEWSA-N
XLogP5.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.48
H-Bond Donors ≤ 52
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-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 118676159) is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid is Cc1ccc(CC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1.
What is the InChIKey of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is HDBBJVKQLBZQER-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-17(2)15-29(16-18(3)4)25-11-10-21(22-14-23(22)27(31)32)13-24(25)28-26(30)12-20-8-6-19(5)7-9-20/h6-11,13,17-18,22-23H,12,14-16H2,1-5H3,(H,28,30)(H,31,32)/t22-,23-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 436.60 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 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-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).