(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide

C26H30N2O5S — CID 129014950

IUPAC(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide
SMILESC/C(C(=O)Nc1ccsc1)=C(/O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O
InChIInChI=1S/C26H30N2O5S/c1-14(24(31)27-17-7-10-34-13-17)21(30)23-26-8-9-28(12-15-3-4-15)19(25(26,2)32)11-16-5-6-18(29)22(33-23)20(16)26/h5-7,10,13,15,19,23,29-30,32H,3-4,8-9,11-12H2,1-2H3,(H,27,31)/b21-14-/t19-,23+,25-,26+/m1/s1
InChIKeySIBMLPIIHWWWHF-BNVUBOSQSA-N
MW482.60 g/mol
LogP3.71
Rot. Bonds5

About (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide

(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide (PubChem CID 129014950) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide
PubChem CID129014950
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Name(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide
SMILESC/C(C(=O)Nc1ccsc1)=C(/O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O
InChIInChI=1S/C26H30N2O5S/c1-14(24(31)27-17-7-10-34-13-17)21(30)23-26-8-9-28(12-15-3-4-15)19(25(26,2)32)11-16-5-6-18(29)22(33-23)20(16)26/h5-7,10,13,15,19,23,29-30,32H,3-4,8-9,11-12H2,1-2H3,(H,27,31)/b21-14-/t19-,23+,25-,26+/m1/s1
InChIKeySIBMLPIIHWWWHF-BNVUBOSQSA-N
XLogP3.71
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide with MolForge

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Related Compounds

2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid
CID 129014859
methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate
CID 129014967
(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide
CID 129015017
(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 129015083
4-chloro-2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoic acid
CID 129014968
(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide
CID 129015096
(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide
CID 129014793
methyl 1-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]cyclobutane-1-carboxylate
CID 129014856
(Z)-N-(4-chlorophenyl)sulfonyl-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enamide
CID 129015025
(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-en-1-one
CID 129014923
(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-yl]prop-2-enamide
CID 129014879
(Z)-N-[1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl]-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enamide
CID 129014800

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide?
The IUPAC name of (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide (CID 129014950) is (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide is C/C(C(=O)Nc1ccsc1)=C(/O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O.
What is the InChIKey of (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide?
The InChIKey is SIBMLPIIHWWWHF-BNVUBOSQSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-14(24(31)27-17-7-10-34-13-17)21(30)23-26-8-9-28(12-15-3-4-15)19(25(26,2)32)11-16-5-6-18(29)22(33-23)20(16)26/h5-7,10,13,15,19,23,29-30,32H,3-4,8-9,11-12H2,1-2H3,(H,27,31)/b21-14-/t19-,23+,25-,26+/m1/s1.
What are the key properties of (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide?
(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide has a molecular weight of 482.60 g/mol, XLogP of 3.71, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 129014950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).