diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate

C34H45N3O11 — CID 102088016

IUPACdiethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCC(NC(=O)c1ccc2ccccc2c1)C(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C34H45N3O11/c1-5-45-29(39)19-16-26(33(43)47-7-3)35-28(38)18-15-25(36-31(41)24-14-13-22-11-9-10-12-23(22)21-24)32(42)37-27(34(44)48-8-4)17-20-30(40)46-6-2/h9-14,21,25-27H,5-8,15-20H2,1-4H3,(H,35,38)(H,36,41)(H,37,42)
InChIKeyMGHGLUPRJYBQGR-UHFFFAOYSA-N
MW671.74 g/mol
LogP2.50
Rot. Bonds20

About diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate

diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate (PubChem CID 102088016) has the molecular formula C34H45N3O11 and a molecular weight of 671.74 g/mol. Its IUPAC name is diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate
PubChem CID102088016
Molecular FormulaC34H45N3O11
Molecular Weight671.74 g/mol
Exact Mass671.31
IUPAC Namediethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)CCC(NC(=O)c1ccc2ccccc2c1)C(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C34H45N3O11/c1-5-45-29(39)19-16-26(33(43)47-7-3)35-28(38)18-15-25(36-31(41)24-14-13-22-11-9-10-12-23(22)21-24)32(42)37-27(34(44)48-8-4)17-20-30(40)46-6-2/h9-14,21,25-27H,5-8,15-20H2,1-4H3,(H,35,38)(H,36,41)(H,37,42)
InChIKeyMGHGLUPRJYBQGR-UHFFFAOYSA-N
XLogP2.50
TPSA192.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.74
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Amiglumide
CID 10478431
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478294
4-Dipentylcarbamoyl-4-[(naphthalene-2-carbonyl)-amino]-butyric acid
CID 178143
methyl (2R)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 41589796
(R)-2-[(S)-3-Methyl-1-((S)-1-methylcarbamoyl-2-phenyl-ethylcarbamoyl)-butylamino]-4-[(naphthalene-2-carbonyl)-amino]-butyric acid
CID 10370227
4-Dipentylcarbamoyl-4-[(naphthalene-1-carbonyl)-amino]-butyric acid
CID 14519979
(2R,3S)-3-[(2S)-butan-2-yl]-N-[(1S,2S)-2-[(2S)-2-[[(2S)-2-(naphthalene-2-carbonylamino)propanoyl]amino]but-3-enyl]cyclopropyl]-4-oxooxetane-2-carboxamide
CID 71655485
(2R,3S)-3-[(2S)-butan-2-yl]-N-[(1S,2S)-2-[(2R)-2-[[(2S)-2-(naphthalene-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]cyclopropyl]-4-oxooxetane-2-carboxamide
CID 71655486
(2R,3S)-3-[(2S)-butan-2-yl]-N-[(1S,2S)-2-[(2R,3R)-3-[[(2S)-2-(naphthalene-2-carbonylamino)propanoyl]amino]-5-phenylpentan-2-yl]cyclopropyl]-4-oxooxetane-2-carboxamide
CID 71763646
(2R,3S)-3-[(2S)-butan-2-yl]-N-[(1S,2S)-2-[(2S,3R)-3-[[(2S)-2-(naphthalene-2-carbonylamino)propanoyl]amino]-5-phenylpentan-2-yl]cyclopropyl]-4-oxooxetane-2-carboxamide
CID 71763647
3-(4-Methyl-2-{4-methyl-2-[(naphthalene-2-carbonyl)-amino]-pentanoylamino}-pentanoylamino)-2-oxo-pentanoic acid ethyl ester
CID 90663213
diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate
CID 127042578

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate (CID 102088016) is diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)CCC(NC(=O)c1ccc2ccccc2c1)C(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate?
The InChIKey is MGHGLUPRJYBQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O11/c1-5-45-29(39)19-16-26(33(43)47-7-3)35-28(38)18-15-25(36-31(41)24-14-13-22-11-9-10-12-23(22)21-24)32(42)37-27(34(44)48-8-4)17-20-30(40)46-6-2/h9-14,21,25-27H,5-8,15-20H2,1-4H3,(H,35,38)(H,36,41)(H,37,42).
What are the key properties of diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate?
diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate has a molecular weight of 671.74 g/mol, XLogP of 2.50, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate is sourced from PubChem (CID 102088016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).