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

C26H30N4O6 — CID 11712953

IUPAC(4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide
SMILESO=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIInChI=1S/C26H30N4O6/c31-22-12-20(26(35)36-22)29-24(33)21-14-27-13-18-7-3-4-8-19(25(34)30(18)21)28-23(32)17-10-9-15-5-1-2-6-16(15)11-17/h1-2,5-6,9-11,18-21,26-27,35H,3-4,7-8,12-14H2,(H,28,32)(H,29,33)/t18-,19-,20-,21-,26?/m0/s1
InChIKeyYPSFOQSJNMXHOO-OTUOPVNPSA-N
MW494.55 g/mol
LogP0.43
Rot. Bonds4

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

(4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide (PubChem CID 11712953) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is (4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide.

Molecular Properties

Compound Name(4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide
PubChem CID11712953
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name(4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide
SMILESO=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIInChI=1S/C26H30N4O6/c31-22-12-20(26(35)36-22)29-24(33)21-14-27-13-18-7-3-4-8-19(25(34)30(18)21)28-23(32)17-10-9-15-5-1-2-6-16(15)11-17/h1-2,5-6,9-11,18-21,26-27,35H,3-4,7-8,12-14H2,(H,28,32)(H,29,33)/t18-,19-,20-,21-,26?/m0/s1
InChIKeyYPSFOQSJNMXHOO-OTUOPVNPSA-N
XLogP0.43
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide?
The IUPAC name of (4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide (CID 11712953) is (4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide.
What is the SMILES notation for (4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide?
The canonical SMILES for (4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide is O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1.
What is the InChIKey of (4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide?
The InChIKey is YPSFOQSJNMXHOO-OTUOPVNPSA-N. The full InChI is InChI=1S/C26H30N4O6/c31-22-12-20(26(35)36-22)29-24(33)21-14-27-13-18-7-3-4-8-19(25(34)30(18)21)28-23(32)17-10-9-15-5-1-2-6-16(15)11-17/h1-2,5-6,9-11,18-21,26-27,35H,3-4,7-8,12-14H2,(H,28,32)(H,29,33)/t18-,19-,20-,21-,26?/m0/s1.
What are the key properties of (4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide?
(4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,11aS)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-7-(naphthalene-2-carbonylamino)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrazino[1,2-a]azocine-4-carboxamide is sourced from PubChem (CID 11712953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).