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

C28H35N3O3 — CID 134128222

IUPACcis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESC#CCc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C28H35N3O3/c1-6-7-20-8-11-22(12-9-20)29-28(34)30-25-14-21(23-15-24(23)27(32)33)10-13-26(25)31(16-18(2)3)17-19(4)5/h1,8-14,18-19,23-24H,7,15-17H2,2-5H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1
InChIKeyJRLAFCMTCPUKHX-DNQXCXABSA-N
MW461.61 g/mol
LogP5.81
Rot. Bonds10

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

cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 134128222) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID134128222
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Namecis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESC#CCc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C28H35N3O3/c1-6-7-20-8-11-22(12-9-20)29-28(34)30-25-14-21(23-15-24(23)27(32)33)10-13-26(25)31(16-18(2)3)17-19(4)5/h1,8-14,18-19,23-24H,7,15-17H2,2-5H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1
InChIKeyJRLAFCMTCPUKHX-DNQXCXABSA-N
XLogP5.81
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 134128222) is cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is C#CCc1ccc(NC(=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-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JRLAFCMTCPUKHX-DNQXCXABSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-6-7-20-8-11-22(12-9-20)29-28(34)30-25-14-21(23-15-24(23)27(32)33)10-13-26(25)31(16-18(2)3)17-19(4)5/h1,8-14,18-19,23-24H,7,15-17H2,2-5H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 461.61 g/mol, XLogP of 5.81, 10 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-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134128222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).