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

C26H35N3O3 — CID 118676178

IUPACcis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(NC(=O)Nc2cc([C@@H]3C[C@@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-10-9-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-8-6-7-18(5)11-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m0/s1
InChIKeyUBNQBYNDKVVAES-VXKWHMMOSA-N
MW437.58 g/mol
LogP5.95
Rot. Bonds9

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

cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676178) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118676178
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Namecis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(NC(=O)Nc2cc([C@@H]3C[C@@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-10-9-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-8-6-7-18(5)11-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m0/s1
InChIKeyUBNQBYNDKVVAES-VXKWHMMOSA-N
XLogP5.95
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.95
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-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 118676178) is cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is Cc1cccc(NC(=O)Nc2cc([C@@H]3C[C@@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)c1.
What is the InChIKey of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UBNQBYNDKVVAES-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-10-9-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-8-6-7-18(5)11-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 437.58 g/mol, XLogP of 5.95, 9 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-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).