(4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide

C34H38N4O8S — CID 91338176

IUPAC(4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
SMILESCCOC1OC(=O)CC1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]2CCCC[C@H](NC(=O)c3cccc4ccccc34)C(=O)N21
InChIInChI=1S/C34H38N4O8S/c1-2-45-34-28(19-30(39)46-34)36-32(41)29-21-37(47(43,44)24-14-4-3-5-15-24)20-23-13-7-9-18-27(33(42)38(23)29)35-31(40)26-17-10-12-22-11-6-8-16-25(22)26/h3-6,8,10-12,14-17,23,27-29,34H,2,7,9,13,18-21H2,1H3,(H,35,40)(H,36,41)/t23-,27-,28?,29-,34?/m0/s1
InChIKeyRKEJCOVYSDOGHQ-XXBDFZLISA-N
MW662.77 g/mol
LogP2.58
Rot. Bonds8

About (4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide

(4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide (PubChem CID 91338176) has the molecular formula C34H38N4O8S and a molecular weight of 662.77 g/mol. Its IUPAC name is (4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide.

Molecular Properties

Compound Name(4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
PubChem CID91338176
Molecular FormulaC34H38N4O8S
Molecular Weight662.77 g/mol
Exact Mass662.24
IUPAC Name(4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
SMILESCCOC1OC(=O)CC1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]2CCCC[C@H](NC(=O)c3cccc4ccccc34)C(=O)N21
InChIInChI=1S/C34H38N4O8S/c1-2-45-34-28(19-30(39)46-34)36-32(41)29-21-37(47(43,44)24-14-4-3-5-15-24)20-23-13-7-9-18-27(33(42)38(23)29)35-31(40)26-17-10-12-22-11-6-8-16-25(22)26/h3-6,8,10-12,14-17,23,27-29,34H,2,7,9,13,18-21H2,1H3,(H,35,40)(H,36,41)/t23-,27-,28?,29-,34?/m0/s1
InChIKeyRKEJCOVYSDOGHQ-XXBDFZLISA-N
XLogP2.58
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.77
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide with MolForge

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Related Compounds

(4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 91347961
(3S,6S,10aS)-6-[(2-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90744363
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-6-[(2-methylbenzoyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91585940
(4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 90860755
(4S,7S,11aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methylsulfonyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 91270585
benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate
CID 90934252
(4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide
CID 90914868
N-[3-(benzenesulfonamidomethyl)-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-1-carboxamide
CID 90888274
(4S,7S)-N-[(3S)-2-methoxy-5-oxooxolan-3-yl]-7-(naphthalene-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59098423
(3S,6S,8Z,10aR)-6-benzamido-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 58632010
(4S,7S,11aR)-7-(1-benzothiophene-2-carbonylamino)-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,11,11a-octahydropyrido[1,2-a]azocine-4-carboxamide
CID 91479845
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-6-[[2-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91411248

Frequently Asked Questions

What is the IUPAC name of (4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?
The IUPAC name of (4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide (CID 91338176) is (4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide.
What is the SMILES notation for (4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?
The canonical SMILES for (4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide is CCOC1OC(=O)CC1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]2CCCC[C@H](NC(=O)c3cccc4ccccc34)C(=O)N21.
What is the InChIKey of (4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?
The InChIKey is RKEJCOVYSDOGHQ-XXBDFZLISA-N. The full InChI is InChI=1S/C34H38N4O8S/c1-2-45-34-28(19-30(39)46-34)36-32(41)29-21-37(47(43,44)24-14-4-3-5-15-24)20-23-13-7-9-18-27(33(42)38(23)29)35-31(40)26-17-10-12-22-11-6-8-16-25(22)26/h3-6,8,10-12,14-17,23,27-29,34H,2,7,9,13,18-21H2,1H3,(H,35,40)(H,36,41)/t23-,27-,28?,29-,34?/m0/s1.
What are the key properties of (4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide?
(4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide has a molecular weight of 662.77 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide is sourced from PubChem (CID 91338176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).