N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide

C25H34N2O4 — CID 77107554

IUPACN-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
InChIInChI=1S/C25H34N2O4/c1-23(2,3)22(30)26-19-12-25(31)21-10-16-6-7-17(28)11-18(16)24(25,13-20(19)29)8-9-27(21)14-15-4-5-15/h6-7,11,15,19,21,28,31H,4-5,8-10,12-14H2,1-3H3,(H,26,30)/t19-,21+,24+,25+/m0/s1
InChIKeyGAQSBGWDGLSEQU-KOSPYUSVSA-N
MW426.56 g/mol
LogP2.30
Rot. Bonds3

About N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide

N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide (PubChem CID 77107554) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide
PubChem CID77107554
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC NameN-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
InChIInChI=1S/C25H34N2O4/c1-23(2,3)22(30)26-19-12-25(31)21-10-16-6-7-17(28)11-18(16)24(25,13-20(19)29)8-9-27(21)14-15-4-5-15/h6-7,11,15,19,21,28,31H,4-5,8-10,12-14H2,1-3H3,(H,26,30)/t19-,21+,24+,25+/m0/s1
InChIKeyGAQSBGWDGLSEQU-KOSPYUSVSA-N
XLogP2.30
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide (CID 77107554) is N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O.
What is the InChIKey of N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide?
The InChIKey is GAQSBGWDGLSEQU-KOSPYUSVSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-23(2,3)22(30)26-19-12-25(31)21-10-16-6-7-17(28)11-18(16)24(25,13-20(19)29)8-9-27(21)14-15-4-5-15/h6-7,11,15,19,21,28,31H,4-5,8-10,12-14H2,1-3H3,(H,26,30)/t19-,21+,24+,25+/m0/s1.
What are the key properties of N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide?
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide has a molecular weight of 426.56 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 77107554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).