(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide

C31H34N2O5 — CID 142537077

IUPAC(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1=C[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1(O)CC1)[C@@H]3C5
InChIInChI=1S/C31H34N2O5/c1-32(17-19-5-3-2-4-6-19)26(35)21-16-29-11-12-31(21,37)27-30(29)13-14-33(18-28(36)9-10-28)23(29)15-20-7-8-22(34)25(38-27)24(20)30/h2-8,16,23,27,34,36-37H,9-15,17-18H2,1H3/t23-,27-,29-,30+,31-/m1/s1
InChIKeyCRFRAGGCXOHLSR-USQFFETFSA-N
MW514.62 g/mol
LogP2.66
Rot. Bonds5

About (1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide

(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide (PubChem CID 142537077) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide.

Molecular Properties

Compound Name(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
PubChem CID142537077
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1=C[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1(O)CC1)[C@@H]3C5
InChIInChI=1S/C31H34N2O5/c1-32(17-19-5-3-2-4-6-19)26(35)21-16-29-11-12-31(21,37)27-30(29)13-14-33(18-28(36)9-10-28)23(29)15-20-7-8-22(34)25(38-27)24(20)30/h2-8,16,23,27,34,36-37H,9-15,17-18H2,1H3/t23-,27-,29-,30+,31-/m1/s1
InChIKeyCRFRAGGCXOHLSR-USQFFETFSA-N
XLogP2.66
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide with MolForge

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Related Compounds

(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-N-methyl-5-(3-methylbutyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 142537133
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 142536965
(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 142536979
(1S,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 142537132
(1S,2S,6R,14R,15R)-N-benzyl-11-[tert-butyl(diphenyl)silyl]oxy-15-hydroxy-N-methyl-5-[[1-(oxan-2-yloxymethyl)cyclopropyl]methyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 142537121
(1R,2S,6S,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-methyl-N-(2-phenylethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide
CID 59939577
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 142536970
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-(2-phenylethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 140868424
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxylic acid;hydrochloride
CID 159227860
1-[(1R,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl]ethanone
CID 166880716
N-[(4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-[(1-hydroxycyclopropyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(furan-3-yl)-N-methylcyclopropane-1-carboxamide
CID 155152246
(4R,4aS,6S,7R,7aR,12bS)-6-[[benzyl(methyl)amino]methyl]-3-(cyclopropylmethyl)-4a-ethyl-7-methoxy-7-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 118203288

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide?
The IUPAC name of (1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide (CID 142537077) is (1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide.
What is the SMILES notation for (1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide?
The canonical SMILES for (1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide is CN(Cc1ccccc1)C(=O)C1=C[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1(O)CC1)[C@@H]3C5.
What is the InChIKey of (1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide?
The InChIKey is CRFRAGGCXOHLSR-USQFFETFSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-32(17-19-5-3-2-4-6-19)26(35)21-16-29-11-12-31(21,37)27-30(29)13-14-33(18-28(36)9-10-28)23(29)15-20-7-8-22(34)25(38-27)24(20)30/h2-8,16,23,27,34,36-37H,9-15,17-18H2,1H3/t23-,27-,29-,30+,31-/m1/s1.
What are the key properties of (1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide?
(1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide has a molecular weight of 514.62 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15R)-N-benzyl-11,15-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide is sourced from PubChem (CID 142537077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).