(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

C32H38N2O4 — CID 142537133

IUPAC(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
SMILESCC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(O)CC[C@@]3(C=C2C(=O)N(C)Cc2ccccc2)[C@H]1C5
InChIInChI=1S/C32H38N2O4/c1-20(2)11-15-34-16-14-31-26-22-9-10-24(35)27(26)38-29(31)32(37)13-12-30(31,25(34)17-22)18-23(32)28(36)33(3)19-21-7-5-4-6-8-21/h4-10,18,20,25,29,35,37H,11-17,19H2,1-3H3/t25-,29-,30-,31+,32-/m1/s1
InChIKeyTWIBGPAUIPLOBD-ICOQRBJFSA-N
MW514.67 g/mol
LogP4.18
Rot. Bonds6

About (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

(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 (PubChem CID 142537133) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142537133
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name(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
SMILESCC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(O)CC[C@@]3(C=C2C(=O)N(C)Cc2ccccc2)[C@H]1C5
InChIInChI=1S/C32H38N2O4/c1-20(2)11-15-34-16-14-31-26-22-9-10-24(35)27(26)38-29(31)32(37)13-12-30(31,25(34)17-22)18-23(32)28(36)33(3)19-21-7-5-4-6-8-21/h4-10,18,20,25,29,35,37H,11-17,19H2,1-3H3/t25-,29-,30-,31+,32-/m1/s1
InChIKeyTWIBGPAUIPLOBD-ICOQRBJFSA-N
XLogP4.18
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R,2S,6S,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-11,15-dihydroxy-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 59939591
(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
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide
CID 70222037
(4R,4aS,12bS)-4a,9-dihydroxy-3-propyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162533366
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 70220549

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(O)CC[C@@]3(C=C2C(=O)N(C)Cc2ccccc2)[C@H]1C5.
What is the InChIKey of (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?
The InChIKey is TWIBGPAUIPLOBD-ICOQRBJFSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-20(2)11-15-34-16-14-31-26-22-9-10-24(35)27(26)38-29(31)32(37)13-12-30(31,25(34)17-22)18-23(32)28(36)33(3)19-21-7-5-4-6-8-21/h4-10,18,20,25,29,35,37H,11-17,19H2,1-3H3/t25-,29-,30-,31+,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.67 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142537133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).