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

C33H50N6O6S — CID 138550813

IUPACN-(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
SMILESCC1=C(C(=O)NCN=[N+]=[N-])N2C(=O)C(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5C(O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)C2SC1
InChIInChI=1S/C33H50N6O6S/c1-16(5-8-25(43)37-27-30(45)39-28(17(2)14-46-31(27)39)29(44)35-15-36-38-34)20-6-7-21-26-22(13-24(42)33(20,21)4)32(3)10-9-19(40)11-18(32)12-23(26)41/h16,18-24,26-27,31,40-42H,5-15H2,1-4H3,(H,35,44)(H,37,43)/t16-,18+,19-,20-,21+,22+,23?,24+,26+,27?,31?,32+,33-/m1/s1
InChIKeyVYFFUBSJFVVQNC-ISHCUCGKSA-N
MW658.87 g/mol
LogP3.42
Rot. Bonds8

About 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

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 (PubChem CID 138550813) has the molecular formula C33H50N6O6S and a molecular weight of 658.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID138550813
Molecular FormulaC33H50N6O6S
Molecular Weight658.87 g/mol
Exact Mass658.35
IUPAC NameN-(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
SMILESCC1=C(C(=O)NCN=[N+]=[N-])N2C(=O)C(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5C(O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)C2SC1
InChIInChI=1S/C33H50N6O6S/c1-16(5-8-25(43)37-27-30(45)39-28(17(2)14-46-31(27)39)29(44)35-15-36-38-34)20-6-7-21-26-22(13-24(42)33(20,21)4)32(3)10-9-19(40)11-18(32)12-23(26)41/h16,18-24,26-27,31,40-42H,5-15H2,1-4H3,(H,35,44)(H,37,43)/t16-,18+,19-,20-,21+,22+,23?,24+,26+,27?,31?,32+,33-/m1/s1
InChIKeyVYFFUBSJFVVQNC-ISHCUCGKSA-N
XLogP3.42
TPSA187.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.87
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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-(azidomethylamino)-4-(3-methyldiaziridin-3-yl)-1-oxobutan-2-yl]-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)pentanamide
CID 138550820
(4R)-4-[(3R,5S,7R,8S,9R,10S,12S,13R,14R,17S)-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]pentanehydrazide
CID 124837306
(4R)-N-ethyl-4-[(3R,10S,12S,13R,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]pentanamide
CID 162064203
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)pentanoyl chloride
CID 19107243

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)NCN=[N+]=[N-])N2C(=O)C(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5C(O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)C2SC1.
What is the InChIKey of 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?
The InChIKey is VYFFUBSJFVVQNC-ISHCUCGKSA-N. The full InChI is InChI=1S/C33H50N6O6S/c1-16(5-8-25(43)37-27-30(45)39-28(17(2)14-46-31(27)39)29(44)35-15-36-38-34)20-6-7-21-26-22(13-24(42)33(20,21)4)32(3)10-9-19(40)11-18(32)12-23(26)41/h16,18-24,26-27,31,40-42H,5-15H2,1-4H3,(H,35,44)(H,37,43)/t16-,18+,19-,20-,21+,22+,23?,24+,26+,27?,31?,32+,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 658.87 g/mol, XLogP of 3.42, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138550813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).