(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide

C27H36N2O4 — CID 90452749

IUPAC(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide
SMILESCO[C@@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C27H36N2O4/c1-24(2,31)18-13-25-8-9-27(18,32-3)23-26(25)10-11-29(14-15-4-5-15)19(25)12-16-6-7-17(22(28)30)21(33-23)20(16)26/h6-7,15,18-19,23,31H,4-5,8-14H2,1-3H3,(H2,28,30)/t18-,19-,23-,25-,26+,27+/m1/s1
InChIKeyQUXRMISFZZIRTF-XCRHIMIRSA-N
MW452.60 g/mol
LogP2.78
Rot. Bonds5

About (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide

(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide (PubChem CID 90452749) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide.

Molecular Properties

Compound Name(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide
PubChem CID90452749
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide
SMILESCO[C@@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C27H36N2O4/c1-24(2,31)18-13-25-8-9-27(18,32-3)23-26(25)10-11-29(14-15-4-5-15)19(25)12-16-6-7-17(22(28)30)21(33-23)20(16)26/h6-7,15,18-19,23,31H,4-5,8-14H2,1-3H3,(H2,28,30)/t18-,19-,23-,25-,26+,27+/m1/s1
InChIKeyQUXRMISFZZIRTF-XCRHIMIRSA-N
XLogP2.78
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide with MolForge

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Related Compounds

(2S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 54152008
(1S,2S,6R,15R,16R)-16-tert-butyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 158605597
(2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 122533227
(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 126761287
(1S,2S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 118477786
(1S,2S,6R,14S,16S)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 23844115
(1S,2S,6R,14R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 135867691
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] propyl carbonate
CID 10007824
(1S,2S,6R,14R,15R,16R)-16-[(2R)-1-cyclopentyl-2-hydroxypropan-2-yl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 71624552
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate
CID 158184424
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 68723305
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;2-(2-methoxyethoxy)ethyl hydrogen carbonate
CID 68831835

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide?
The IUPAC name of (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide (CID 90452749) is (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide.
What is the SMILES notation for (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide?
The canonical SMILES for (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide is CO[C@@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.
What is the InChIKey of (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide?
The InChIKey is QUXRMISFZZIRTF-XCRHIMIRSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-24(2,31)18-13-25-8-9-27(18,32-3)23-26(25)10-11-29(14-15-4-5-15)19(25)12-16-6-7-17(22(28)30)21(33-23)20(16)26/h6-7,15,18-19,23,31H,4-5,8-14H2,1-3H3,(H2,28,30)/t18-,19-,23-,25-,26+,27+/m1/s1.
What are the key properties of (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide?
(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-11-carboxamide is sourced from PubChem (CID 90452749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).