(1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide

C30H34N2O5 — CID 90384805

IUPAC(1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@@]5(O[C@@H]4C(=O)NCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C30H34N2O5/c1-35-21-10-9-20-15-22-30-12-11-29(34,25(37-30)26(33)31-16-18-5-3-2-4-6-18)27-28(30,23(20)24(21)36-27)13-14-32(22)17-19-7-8-19/h2-6,9-10,19,22,25,27,34H,7-8,11-17H2,1H3,(H,31,33)/t22-,25-,27-,28+,29-,30-/m1/s1
InChIKeyJHSLBMUEPFUYCX-GTJQBPBUSA-N
MW502.61 g/mol
LogP2.71
Rot. Bonds6

About (1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide

(1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide (PubChem CID 90384805) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is (1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide.

Molecular Properties

Compound Name(1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
PubChem CID90384805
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name(1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@@]5(O[C@@H]4C(=O)NCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C30H34N2O5/c1-35-21-10-9-20-15-22-30-12-11-29(34,25(37-30)26(33)31-16-18-5-3-2-4-6-18)27-28(30,23(20)24(21)36-27)13-14-32(22)17-19-7-8-19/h2-6,9-10,19,22,25,27,34H,7-8,11-17H2,1H3,(H,31,33)/t22-,25-,27-,28+,29-,30-/m1/s1
InChIKeyJHSLBMUEPFUYCX-GTJQBPBUSA-N
XLogP2.71
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide with MolForge

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Related Compounds

(1R,2S,6R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 90384803
(1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-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 153347714
(2'R)-N-benzyl-3-cyclobutyl-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-oxirane]-2'-carboxamide
CID 163671708
(4R,4aS,7S,7aR,12bS)-7-[(2'S,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-2H-1,3-oxazole]-2'-yl]-3-(cyclopropylmethyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 25209416
N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide
CID 73347397
5-(cyclopropylmethyl)-16-(hydroxymethyl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-ol
CID 123381922
(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
(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
benzyl (1S,2R,6R,14R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13,16-dioxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-17-carboxylate
CID 59808623
(2S,6R,15R,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 90384693
(4R,4aS,7aR,12bS)-N-benzyl-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 91346215
benzyl N-[(1R,2S,6S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]carbamate
CID 59939565

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
The IUPAC name of (1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide (CID 90384805) is (1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide.
What is the SMILES notation for (1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
The canonical SMILES for (1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide is COc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@@]5(O[C@@H]4C(=O)NCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315.
What is the InChIKey of (1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
The InChIKey is JHSLBMUEPFUYCX-GTJQBPBUSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-35-21-10-9-20-15-22-30-12-11-29(34,25(37-30)26(33)31-16-18-5-3-2-4-6-18)27-28(30,23(20)24(21)36-27)13-14-32(22)17-19-7-8-19/h2-6,9-10,19,22,25,27,34H,7-8,11-17H2,1H3,(H,31,33)/t22-,25-,27-,28+,29-,30-/m1/s1.
What are the key properties of (1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide?
(1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide has a molecular weight of 502.61 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15S,16S)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13,17-dioxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide is sourced from PubChem (CID 90384805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).