(1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide

C25H30N2O3 — CID 10525401

IUPAC(1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@]1(C)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2O3/c1-16(18-10-6-4-7-11-18)26-23(28)22-20-14-15-21(30-20)25(22,3)24(29)27-17(2)19-12-8-5-9-13-19/h4-13,16-17,20-22H,14-15H2,1-3H3,(H,26,28)(H,27,29)/t16-,17-,20+,21-,22-,25-/m0/s1
InChIKeyPCPKHIBJWJBYHQ-MOAJRDGDSA-N
MW406.53 g/mol
LogP3.92
Rot. Bonds6

About (1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide

(1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide (PubChem CID 10525401) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide
PubChem CID10525401
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@]1(C)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2O3/c1-16(18-10-6-4-7-11-18)26-23(28)22-20-14-15-21(30-20)25(22,3)24(29)27-17(2)19-12-8-5-9-13-19/h4-13,16-17,20-22H,14-15H2,1-3H3,(H,26,28)(H,27,29)/t16-,17-,20+,21-,22-,25-/m0/s1
InChIKeyPCPKHIBJWJBYHQ-MOAJRDGDSA-N
XLogP3.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide with MolForge

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Related Compounds

(1R,2S,3R,4S)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 10669078
2,2-dimethyl-3-(1-phenylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835939
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
(1S)-2,2-dichloro-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 139058748
(1R)-2,2-dibromo-1-methyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
CID 7329878
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
(1R)-2,2-difluoro-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 139058749
2,2-dibromo-1-methyl-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 3109732
(2S)-N-[(1S)-1-phenylethyl]oxolane-2-carboxamide
CID 896917
(2R)-N-[(1R)-1-phenylethyl]spiro[2.3]hexane-2-carboxamide
CID 899685
trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 91901549
1-amino-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 65465678

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide (CID 10525401) is (1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide is C[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@]1(C)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide?
The InChIKey is PCPKHIBJWJBYHQ-MOAJRDGDSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-16(18-10-6-4-7-11-18)26-23(28)22-20-14-15-21(30-20)25(22,3)24(29)27-17(2)19-12-8-5-9-13-19/h4-13,16-17,20-22H,14-15H2,1-3H3,(H,26,28)(H,27,29)/t16-,17-,20+,21-,22-,25-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide?
(1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-2-methyl-2-N,3-N-bis[(1S)-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxamide is sourced from PubChem (CID 10525401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).