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]-3-methylbutanamide

C25H34N2O4 — CID 77107555

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]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
InChIInChI=1S/C25H34N2O4/c1-15(2)9-23(30)26-20-12-25(31)22-10-17-5-6-18(28)11-19(17)24(25,13-21(20)29)7-8-27(22)14-16-3-4-16/h5-6,11,15-16,20,22,28,31H,3-4,7-10,12-14H2,1-2H3,(H,26,30)/t20-,22+,24+,25+/m0/s1
InChIKeyDEYCNTKGVCEWKG-CLOIUZTFSA-N
MW426.56 g/mol
LogP2.30
Rot. Bonds5

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]-3-methylbutanamide

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]-3-methylbutanamide (PubChem CID 77107555) 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]-3-methylbutanamide.

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]-3-methylbutanamide
PubChem CID77107555
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]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
InChIInChI=1S/C25H34N2O4/c1-15(2)9-23(30)26-20-12-25(31)22-10-17-5-6-18(28)11-19(17)24(25,13-21(20)29)7-8-27(22)14-16-3-4-16/h5-6,11,15-16,20,22,28,31H,3-4,7-10,12-14H2,1-2H3,(H,26,30)/t20-,22+,24+,25+/m0/s1
InChIKeyDEYCNTKGVCEWKG-CLOIUZTFSA-N
XLogP2.30
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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]-3-methylbutanamide 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]-3-methylbutanamide?
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]-3-methylbutanamide (CID 77107555) 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]-3-methylbutanamide.
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]-3-methylbutanamide?
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]-3-methylbutanamide is CC(C)CC(=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]-3-methylbutanamide?
The InChIKey is DEYCNTKGVCEWKG-CLOIUZTFSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-15(2)9-23(30)26-20-12-25(31)22-10-17-5-6-18(28)11-19(17)24(25,13-21(20)29)7-8-27(22)14-16-3-4-16/h5-6,11,15-16,20,22,28,31H,3-4,7-10,12-14H2,1-2H3,(H,26,30)/t20-,22+,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]-3-methylbutanamide?
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]-3-methylbutanamide has a molecular weight of 426.56 g/mol, XLogP of 2.30, 5 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]-3-methylbutanamide is sourced from PubChem (CID 77107555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).