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

C40H59N7O7S — CID 164827560

IUPACN-[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
SMILESC#CCC(NC(=O)CCCN=[N+]=[N-])NC(=O)C1=C(C)CSC2C(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)C(=O)N12
InChIInChI=1S/C40H59N7O7S/c1-6-8-30(43-31(51)9-7-16-42-46-41)44-36(53)35-22(3)20-55-38-34(37(54)47(35)38)45-32(52)13-10-21(2)25-11-12-26-33-27(19-29(50)40(25,26)5)39(4)15-14-24(48)17-23(39)18-28(33)49/h1,21,23-30,33-34,38,48-50H,7-20H2,2-5H3,(H,43,51)(H,44,53)(H,45,52)/t21-,23+,24-,25-,26+,27+,28-,29+,30?,33+,34?,38?,39+,40-/m1/s1
InChIKeyKABMBMLRRKDPPC-NCGVIPJBSA-N
MW782.02 g/mol
LogP3.71
Rot. Bonds13

About 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

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 (PubChem CID 164827560) has the molecular formula C40H59N7O7S and a molecular weight of 782.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID164827560
Molecular FormulaC40H59N7O7S
Molecular Weight782.02 g/mol
Exact Mass781.42
IUPAC NameN-[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
SMILESC#CCC(NC(=O)CCCN=[N+]=[N-])NC(=O)C1=C(C)CSC2C(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)C(=O)N12
InChIInChI=1S/C40H59N7O7S/c1-6-8-30(43-31(51)9-7-16-42-46-41)44-36(53)35-22(3)20-55-38-34(37(54)47(35)38)45-32(52)13-10-21(2)25-11-12-26-33-27(19-29(50)40(25,26)5)39(4)15-14-24(48)17-23(39)18-28(33)49/h1,21,23-30,33-34,38,48-50H,7-20H2,2-5H3,(H,43,51)(H,44,53)(H,45,52)/t21-,23+,24-,25-,26+,27+,28-,29+,30?,33+,34?,38?,39+,40-/m1/s1
InChIKeyKABMBMLRRKDPPC-NCGVIPJBSA-N
XLogP3.71
TPSA217.06 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.02
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 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
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-[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
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
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
(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
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-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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCC(NC(=O)CCCN=[N+]=[N-])NC(=O)C1=C(C)CSC2C(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)C(=O)N12.
What is the InChIKey of 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?
The InChIKey is KABMBMLRRKDPPC-NCGVIPJBSA-N. The full InChI is InChI=1S/C40H59N7O7S/c1-6-8-30(43-31(51)9-7-16-42-46-41)44-36(53)35-22(3)20-55-38-34(37(54)47(35)38)45-32(52)13-10-21(2)25-11-12-26-33-27(19-29(50)40(25,26)5)39(4)15-14-24(48)17-23(39)18-28(33)49/h1,21,23-30,33-34,38,48-50H,7-20H2,2-5H3,(H,43,51)(H,44,53)(H,45,52)/t21-,23+,24-,25-,26+,27+,28-,29+,30?,33+,34?,38?,39+,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 782.02 g/mol, XLogP of 3.71, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164827560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).