(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

C28H33N5O8S — CID 91270585

IUPAC(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
SMILESCCOC1OC(=O)CC1NC(=O)[C@@H]1CN(S(C)(=O)=O)C[C@@H]2CC=CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N21
InChIInChI=1S/C28H33N5O8S/c1-3-40-28-21(14-23(34)41-28)31-25(35)22-16-32(42(2,38)39)15-18-9-5-7-11-20(27(37)33(18)22)30-26(36)24-19-10-6-4-8-17(19)12-13-29-24/h4-8,10,12-13,18,20-22,28H,3,9,11,14-16H2,1-2H3,(H,30,36)(H,31,35)/t18-,20-,21?,22-,28?/m0/s1
InChIKeyJYWXHBJRLYPGQD-DNBCJXSCSA-N
MW599.67 g/mol
LogP0.32
Rot. Bonds7

About (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

(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 (PubChem CID 91270585) has the molecular formula C28H33N5O8S and a molecular weight of 599.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91270585
Molecular FormulaC28H33N5O8S
Molecular Weight599.67 g/mol
Exact Mass599.20
IUPAC Name(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
SMILESCCOC1OC(=O)CC1NC(=O)[C@@H]1CN(S(C)(=O)=O)C[C@@H]2CC=CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N21
InChIInChI=1S/C28H33N5O8S/c1-3-40-28-21(14-23(34)41-28)31-25(35)22-16-32(42(2,38)39)15-18-9-5-7-11-20(27(37)33(18)22)30-26(36)24-19-10-6-4-8-17(19)12-13-29-24/h4-8,10,12-13,18,20-22,28H,3,9,11,14-16H2,1-2H3,(H,30,36)(H,31,35)/t18-,20-,21?,22-,28?/m0/s1
InChIKeyJYWXHBJRLYPGQD-DNBCJXSCSA-N
XLogP0.32
TPSA164.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-6-(isoquinoline-1-carbonylamino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90694713
(4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 90876455
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)-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
benzyl (4S,7S,9Z,11aS)-4-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate
CID 11635889
(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
(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
(4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 91279487
N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxamide
CID 75020878
(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
[4-[[(3S,6S,10aS)-3-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate
CID 90898260

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC1OC(=O)CC1NC(=O)[C@@H]1CN(S(C)(=O)=O)C[C@@H]2CC=CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N21.
What is the InChIKey of (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?
The InChIKey is JYWXHBJRLYPGQD-DNBCJXSCSA-N. The full InChI is InChI=1S/C28H33N5O8S/c1-3-40-28-21(14-23(34)41-28)31-25(35)22-16-32(42(2,38)39)15-18-9-5-7-11-20(27(37)33(18)22)30-26(36)24-19-10-6-4-8-17(19)12-13-29-24/h4-8,10,12-13,18,20-22,28H,3,9,11,14-16H2,1-2H3,(H,30,36)(H,31,35)/t18-,20-,21?,22-,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 599.67 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91270585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).