benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate

C34H32N4O7 — CID 155180311

IUPACbenzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21)C(=O)OCc1ccccc1
InChIInChI=1S/C34H32N4O7/c35-29(39)17-14-25(34(44)45-19-20-8-2-1-3-9-20)36-30(40)27-16-15-26-22-11-5-4-10-21(22)18-28(33(43)37(26)27)38-31(41)23-12-6-7-13-24(23)32(38)42/h1-13,25-28H,14-19H2,(H2,35,39)(H,36,40)/t25-,26+,27-,28-/m0/s1
InChIKeyBLXWKBZAGQPZEF-PUHABZHSSA-N
MW608.65 g/mol
LogP2.43
Rot. Bonds9

About benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate

benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate (PubChem CID 155180311) has the molecular formula C34H32N4O7 and a molecular weight of 608.65 g/mol. Its IUPAC name is benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate
PubChem CID155180311
Molecular FormulaC34H32N4O7
Molecular Weight608.65 g/mol
Exact Mass608.23
IUPAC Namebenzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21)C(=O)OCc1ccccc1
InChIInChI=1S/C34H32N4O7/c35-29(39)17-14-25(34(44)45-19-20-8-2-1-3-9-20)36-30(40)27-16-15-26-22-11-5-4-10-21(22)18-28(33(43)37(26)27)38-31(41)23-12-6-7-13-24(23)32(38)42/h1-13,25-28H,14-19H2,(H2,35,39)(H,36,40)/t25-,26+,27-,28-/m0/s1
InChIKeyBLXWKBZAGQPZEF-PUHABZHSSA-N
XLogP2.43
TPSA156.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.65
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid
CID 155180312
(4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 15298913
benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate
CID 164977448
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
2-[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]isoindole-1,3-dione
CID 140931544
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369
phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 7658599
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate (CID 155180311) is benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate is NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate?
The InChIKey is BLXWKBZAGQPZEF-PUHABZHSSA-N. The full InChI is InChI=1S/C34H32N4O7/c35-29(39)17-14-25(34(44)45-19-20-8-2-1-3-9-20)36-30(40)27-16-15-26-22-11-5-4-10-21(22)18-28(33(43)37(26)27)38-31(41)23-12-6-7-13-24(23)32(38)42/h1-13,25-28H,14-19H2,(H2,35,39)(H,36,40)/t25-,26+,27-,28-/m0/s1.
What are the key properties of benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate?
benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate has a molecular weight of 608.65 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 155180311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).