cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide

C30H29N2O2P — CID 21014157

IUPACcis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1C[C@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29N2O2P/c33-30(31-22-23-13-5-1-6-14-23)28-21-27(28)29(24-15-7-2-8-16-24)32-35(34,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-29H,21-22H2,(H,31,33)(H,32,34)/t27-,28+,29-/m1/s1
InChIKeyUFFCTWJAUYAWNT-SSBOKUKZSA-N
MW480.55 g/mol
LogP5.20
Rot. Bonds9

About cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide

cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide (PubChem CID 21014157) has the molecular formula C30H29N2O2P and a molecular weight of 480.55 g/mol. Its IUPAC name is cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide
PubChem CID21014157
Molecular FormulaC30H29N2O2P
Molecular Weight480.55 g/mol
Exact Mass480.20
IUPAC Namecis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1C[C@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29N2O2P/c33-30(31-22-23-13-5-1-6-14-23)28-21-27(28)29(24-15-7-2-8-16-24)32-35(34,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-29H,21-22H2,(H,31,33)(H,32,34)/t27-,28+,29-/m1/s1
InChIKeyUFFCTWJAUYAWNT-SSBOKUKZSA-N
XLogP5.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
2-N-benzyl-1-N-(4-bromophenyl)cyclopropane-1,2-dicarboxamide
CID 109135067
1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide
CID 19133731
N-benzyl-N'-[(S)-cyclopropyl(phenyl)methyl]oxamide
CID 99792859
N-benzyl-N'-[(R)-cyclopropyl(phenyl)methyl]oxamide
CID 99792858
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
1-N-(1-phenylethyl)-2-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109135595
(1R,2S)-2-(diphenylphosphorylamino)-1,3-diphenylpropan-1-ol
CID 23241767
2-N-benzyl-1-N-[2,6-di(propan-2-yl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109135109

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide (CID 21014157) is cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide is O=C(NCc1ccccc1)[C@H]1C[C@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide?
The InChIKey is UFFCTWJAUYAWNT-SSBOKUKZSA-N. The full InChI is InChI=1S/C30H29N2O2P/c33-30(31-22-23-13-5-1-6-14-23)28-21-27(28)29(24-15-7-2-8-16-24)32-35(34,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-29H,21-22H2,(H,31,33)(H,32,34)/t27-,28+,29-/m1/s1.
What are the key properties of cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-benzyl-2-[(S)-(diphenylphosphorylamino)-phenylmethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 21014157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).