3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid

C28H27N5O7 — CID 18463943

IUPAC3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)NC(=O)CN1C(=O)C(NC(=O)c2nccc3ccccc23)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C28H27N5O7/c34-17-20(14-25(37)38)30-23(35)16-33-28(40)22(10-11-24(36)32(33)15-18-6-2-1-3-7-18)31-27(39)26-21-9-5-4-8-19(21)12-13-29-26/h1-9,12-13,17,20,22H,10-11,14-16H2,(H,30,35)(H,31,39)(H,37,38)
InChIKeyDNTHJGNJSWMPSX-UHFFFAOYSA-N
MW545.55 g/mol
LogP1.06
Rot. Bonds10

About 3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid

3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18463943) has the molecular formula C28H27N5O7 and a molecular weight of 545.55 g/mol. Its IUPAC name is 3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID18463943
Molecular FormulaC28H27N5O7
Molecular Weight545.55 g/mol
Exact Mass545.19
IUPAC Name3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)NC(=O)CN1C(=O)C(NC(=O)c2nccc3ccccc23)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C28H27N5O7/c34-17-20(14-25(37)38)30-23(35)16-33-28(40)22(10-11-24(36)32(33)15-18-6-2-1-3-7-18)31-27(39)26-21-9-5-4-8-19(21)12-13-29-26/h1-9,12-13,17,20,22H,10-11,14-16H2,(H,30,35)(H,31,39)(H,37,38)
InChIKeyDNTHJGNJSWMPSX-UHFFFAOYSA-N
XLogP1.06
TPSA166.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Pralnacasan
CID 153270
WV88DU3Mux
CID 9848628
(S)-3-((3S,6S,10aR,Z)-6-(isoquinoline-1-carboxamido)-5-oxo-1,2,3,5,6,7,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxamido)-4-oxobutanoic acid
CID 44428499
(S)-3-((4S,7S,11aS,Z)-7-(isoquinoline-1-carboxamido)-6-oxo-1,3,4,6,7,8,11,11a-octahydro-[1,4]oxazino[4,3-a]azocine-4-carboxamido)-4-oxobutanoic acid
CID 44428502
N-((S,Z)-1-(2-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-ylamino)-2-oxoethyl)-2-oxo-2,3,4,7-tetrahydro-1H-azepin-3-yl)isoquinoline-1-carboxamide
CID 44428506
(3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 10393653
N-(1-Carbamoyl-2-hydroxy-propyl)-3-{2-[(isoquinoline-3-carbonyl)-amino]-4-methyl-pentanoylamino}-succinamic acid
CID 44287646
(3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 44287865
(3S)-4-[[(2S,3R)-1-[(4-fluorophenyl)methylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 44288124
trans-(1R,2R)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-2-[(isoquinoline-1-carbonylamino)-propan-2-ylcarbamoyl]cyclohexane-1-carboxamide
CID 145978498
4-[2-(Isoquinoline-3-carbonyl)hydrazinyl]-4-oxobutanoic acid
CID 71545631
N-[2-Oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundecan-1-YL)ethyl]isoquinoline-1-carboxamide
CID 110202249

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 18463943) is 3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid is O=CC(CC(=O)O)NC(=O)CN1C(=O)C(NC(=O)c2nccc3ccccc23)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is DNTHJGNJSWMPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O7/c34-17-20(14-25(37)38)30-23(35)16-33-28(40)22(10-11-24(36)32(33)15-18-6-2-1-3-7-18)31-27(39)26-21-9-5-4-8-19(21)12-13-29-26/h1-9,12-13,17,20,22H,10-11,14-16H2,(H,30,35)(H,31,39)(H,37,38).
What are the key properties of 3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid?
3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 545.55 g/mol, XLogP of 1.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18463943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).