prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C25H36N4O9S — CID 89042457

IUPACprop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESC=C(C)OC(=O)N[C@@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCO[C@@H]1C
InChIInChI=1S/C25H36N4O9S/c1-14(2)38-24(34)26-20-15(3)37-10-6-4-5-7-16-12-25(16,23(33)28-39(35,36)18-8-9-18)27-21(31)19-11-17(30)13-29(19)22(20)32/h5,7,15-20,30H,1,4,6,8-13H2,2-3H3,(H,26,34)(H,27,31)(H,28,33)/b7-5-/t15-,16-,17-,19+,20+,25-/m1/s1
InChIKeyGREQTQSMIBWDQE-YVLJCYAESA-N
MW568.65 g/mol
LogP-0.19
Rot. Bonds5

About prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 89042457) has the molecular formula C25H36N4O9S and a molecular weight of 568.65 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID89042457
Molecular FormulaC25H36N4O9S
Molecular Weight568.65 g/mol
Exact Mass568.22
IUPAC Nameprop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESC=C(C)OC(=O)N[C@@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCO[C@@H]1C
InChIInChI=1S/C25H36N4O9S/c1-14(2)38-24(34)26-20-15(3)37-10-6-4-5-7-16-12-25(16,23(33)28-39(35,36)18-8-9-18)27-21(31)19-11-17(30)13-29(19)22(20)32/h5,7,15-20,30H,1,4,6,8-13H2,2-3H3,(H,26,34)(H,27,31)(H,28,33)/b7-5-/t15-,16-,17-,19+,20+,25-/m1/s1
InChIKeyGREQTQSMIBWDQE-YVLJCYAESA-N
XLogP-0.19
TPSA180.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 90803588
tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70273845
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 121382271
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 89057469
tert-butyl N-[(1S,4R,6S,13S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 90915030
tert-butyl N-[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 59720696
tert-butyl N-[(7Z)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 67329646
tert-butyl N-[(1S,4R,6S,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91461500
(1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 173487242
(1S,4R,6R,7Z,14S)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59554302
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-14-[(5-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91590748
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]carbamate
CID 173379288

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 89042457) is prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is C=C(C)OC(=O)N[C@@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCO[C@@H]1C.
What is the InChIKey of prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is GREQTQSMIBWDQE-YVLJCYAESA-N. The full InChI is InChI=1S/C25H36N4O9S/c1-14(2)38-24(34)26-20-15(3)37-10-6-4-5-7-16-12-25(16,23(33)28-39(35,36)18-8-9-18)27-21(31)19-11-17(30)13-29(19)22(20)32/h5,7,15-20,30H,1,4,6,8-13H2,2-3H3,(H,26,34)(H,27,31)(H,28,33)/b7-5-/t15-,16-,17-,19+,20+,25-/m1/s1.
What are the key properties of prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 568.65 g/mol, XLogP of -0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-13-methyl-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 89042457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).