(1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

C32H37N2O3P — CID 170363921

IUPAC(1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCc1ccc(-c2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)Nc3cccc(C)c3)c(OC)cc2P)cc1
InChIInChI=1S/C32H37N2O3P/c1-4-6-20-9-11-21(12-10-20)25-17-26(27(37-3)18-28(25)38)31(35)34-30-23-14-13-22(16-23)29(30)32(36)33-24-8-5-7-19(2)15-24/h5,7-12,15,17-18,22-23,29-30H,4,6,13-14,16,38H2,1-3H3,(H,33,36)(H,34,35)/t22-,23+,29+,30-/m1/s1
InChIKeyJJYOUCSVGAMTRH-UEABVZRBSA-N
MW528.63 g/mol
LogP5.91
Rot. Bonds8

About (1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170363921) has the molecular formula C32H37N2O3P and a molecular weight of 528.63 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170363921
Molecular FormulaC32H37N2O3P
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name(1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCc1ccc(-c2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)Nc3cccc(C)c3)c(OC)cc2P)cc1
InChIInChI=1S/C32H37N2O3P/c1-4-6-20-9-11-21(12-10-20)25-17-26(27(37-3)18-28(25)38)31(35)34-30-23-14-13-22(16-23)29(30)32(36)33-24-8-5-7-19(2)15-24/h5,7-12,15,17-18,22-23,29-30H,4,6,13-14,16,38H2,1-3H3,(H,33,36)(H,34,35)/t22-,23+,29+,30-/m1/s1
InChIKeyJJYOUCSVGAMTRH-UEABVZRBSA-N
XLogP5.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 170363921) is (1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide is CCCc1ccc(-c2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)Nc3cccc(C)c3)c(OC)cc2P)cc1.
What is the InChIKey of (1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JJYOUCSVGAMTRH-UEABVZRBSA-N. The full InChI is InChI=1S/C32H37N2O3P/c1-4-6-20-9-11-21(12-10-20)25-17-26(27(37-3)18-28(25)38)31(35)34-30-23-14-13-22(16-23)29(30)32(36)33-24-8-5-7-19(2)15-24/h5,7-12,15,17-18,22-23,29-30H,4,6,13-14,16,38H2,1-3H3,(H,33,36)(H,34,35)/t22-,23+,29+,30-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[2-methoxy-4-phosphanyl-5-(4-propylphenyl)benzoyl]amino]-N-(3-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170363921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).