N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide

C33H49N3O4S — CID 142559659

IUPACN-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
SMILESC=CNC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C3CCC3C4CCC4CC(O)CCC43C)C(=O)N12
InChIInChI=1S/C33H49N3O4S/c1-5-34-30(39)29-19(3)17-41-32-28(31(40)36(29)32)35-27(38)13-6-18(2)22-9-10-24-23(22)11-12-26-25(24)8-7-20-16-21(37)14-15-33(20,26)4/h5,18,20-26,28,32,37H,1,6-17H2,2-4H3,(H,34,39)(H,35,38)
InChIKeyMIDKRHMEFNVCOI-UHFFFAOYSA-N
MW583.84 g/mol
LogP4.97
Rot. Bonds7

About N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide

N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide (PubChem CID 142559659) has the molecular formula C33H49N3O4S and a molecular weight of 583.84 g/mol. Its IUPAC name is N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide.

Molecular Properties

Compound NameN-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
PubChem CID142559659
Molecular FormulaC33H49N3O4S
Molecular Weight583.84 g/mol
Exact Mass583.34
IUPAC NameN-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
SMILESC=CNC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C3CCC3C4CCC4CC(O)CCC43C)C(=O)N12
InChIInChI=1S/C33H49N3O4S/c1-5-34-30(39)29-19(3)17-41-32-28(31(40)36(29)32)35-27(38)13-6-18(2)22-9-10-24-23(22)11-12-26-25(24)8-7-20-16-21(37)14-15-33(20,26)4/h5,18,20-26,28,32,37H,1,6-17H2,2-4H3,(H,34,39)(H,35,38)
InChIKeyMIDKRHMEFNVCOI-UHFFFAOYSA-N
XLogP4.97
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.84
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide with MolForge

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Related Compounds

N-ethyl-7-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 159461081
N-ethyl-7-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 159461080
7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 138550744
4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 171500098
N-(azidomethyl)-3-methyl-8-oxo-7-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 138550813
N-(azidomethyl)-3-methyl-8-oxo-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 138550812
N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
CID 157287411
N-[1-(4-azidobutanoylamino)but-3-ynyl]-3-methyl-8-oxo-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 164827560
17-[(E)-hept-5-en-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 142559581
3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate
CID 167598380
N-[2-(8-azido-5-oxo-3-prop-2-ynyloctanoyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
CID 157287410
2-(2-azidoethoxy)ethyl 3-[2-[3-methyl-8-oxo-7-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]-2-oxoethyl]hex-5-ynoate
CID 157263396

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
The IUPAC name of N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide (CID 142559659) is N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide.
What is the SMILES notation for N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
The canonical SMILES for N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide is C=CNC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C3CCC3C4CCC4CC(O)CCC43C)C(=O)N12.
What is the InChIKey of N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
The InChIKey is MIDKRHMEFNVCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4S/c1-5-34-30(39)29-19(3)17-41-32-28(31(40)36(29)32)35-27(38)13-6-18(2)22-9-10-24-23(22)11-12-26-25(24)8-7-20-16-21(37)14-15-33(20,26)4/h5,18,20-26,28,32,37H,1,6-17H2,2-4H3,(H,34,39)(H,35,38).
What are the key properties of N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide has a molecular weight of 583.84 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-7-[4-(3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide is sourced from PubChem (CID 142559659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).