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

C33H50N6O6S — CID 138550812

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

About 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

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 (PubChem CID 138550812) 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,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.

Molecular Properties

Compound NameN-(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
PubChem CID138550812
Molecular FormulaC33H50N6O6S
Molecular Weight658.87 g/mol
Exact Mass658.35
IUPAC NameN-(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
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(O)[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C2SC1
InChIInChI=1S/C33H50N6O6S/c1-16(5-8-23(41)37-25-30(45)39-26(17(2)14-46-31(25)39)29(44)35-15-36-38-34)19-6-7-20-24-21(10-12-32(19,20)3)33(4)11-9-18(40)13-22(33)27(42)28(24)43/h16,18-22,24-25,27-28,31,40,42-43H,5-15H2,1-4H3,(H,35,44)(H,37,41)/t16-,18-,19-,20+,21+,22+,24+,25?,27?,28?,31?,32-,33-/m1/s1
InChIKeyYXSQIYKXSKQIOF-NZWZNIKBSA-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,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 with MolForge

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Related Compounds

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
(4R)-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-[(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]pentanamide
CID 159629823
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
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-(3,7-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
(E,6R)-N-(azidomethyl)-6-[(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]hept-2-enamide
CID 138550372
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-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
(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-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]pentanoic acid
CID 53477700
methyl (4R)-4-[(3R,5R,6R,7R,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]pentanoate
CID 14445280
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(O)[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C2SC1.
What is the InChIKey of 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?
The InChIKey is YXSQIYKXSKQIOF-NZWZNIKBSA-N. The full InChI is InChI=1S/C33H50N6O6S/c1-16(5-8-23(41)37-25-30(45)39-26(17(2)14-46-31(25)39)29(44)35-15-36-38-34)19-6-7-20-24-21(10-12-32(19,20)3)33(4)11-9-18(40)13-22(33)27(42)28(24)43/h16,18-22,24-25,27-28,31,40,42-43H,5-15H2,1-4H3,(H,35,44)(H,37,41)/t16-,18-,19-,20+,21+,22+,24+,25?,27?,28?,31?,32-,33-/m1/s1.
What are the key properties of 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?
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 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,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 is sourced from PubChem (CID 138550812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).