N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide

C29H36N4O7 — CID 163531536

IUPACN-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide
SMILESNCCCC(NC(=O)C(CCC=O)CNC(=O)c1ccccc1)C(=O)NC1CC(=O)OC1OCc1ccccc1
InChIInChI=1S/C29H36N4O7/c30-15-7-14-23(28(38)33-24-17-25(35)40-29(24)39-19-20-9-3-1-4-10-20)32-27(37)22(13-8-16-34)18-31-26(36)21-11-5-2-6-12-21/h1-6,9-12,16,22-24,29H,7-8,13-15,17-19,30H2,(H,31,36)(H,32,37)(H,33,38)
InChIKeyDTKIWEDJLKINDS-UHFFFAOYSA-N
MW552.63 g/mol
LogP1.21
Rot. Bonds16

About N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide

N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide (PubChem CID 163531536) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide.

Molecular Properties

Compound NameN-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide
PubChem CID163531536
Molecular FormulaC29H36N4O7
Molecular Weight552.63 g/mol
Exact Mass552.26
IUPAC NameN-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide
SMILESNCCCC(NC(=O)C(CCC=O)CNC(=O)c1ccccc1)C(=O)NC1CC(=O)OC1OCc1ccccc1
InChIInChI=1S/C29H36N4O7/c30-15-7-14-23(28(38)33-24-17-25(35)40-29(24)39-19-20-9-3-1-4-10-20)32-27(37)22(13-8-16-34)18-31-26(36)21-11-5-2-6-12-21/h1-6,9-12,16,22-24,29H,7-8,13-15,17-19,30H2,(H,31,36)(H,32,37)(H,33,38)
InChIKeyDTKIWEDJLKINDS-UHFFFAOYSA-N
XLogP1.21
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[2-[(3S)-1-(2-acetyloxyacetyl)-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;[2-[(3S)-3-benzamido-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoethyl] acetate
CID 158769399
4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide
CID 142155271
benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 54508286
(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide
CID 22854685
3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
CID 158486302
benzyl N-[(2S)-6-amino-1-(cyclopentylamino)-1-oxohexan-2-yl]carbamate
CID 140895488
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
(2R)-2,5-diamino-N-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide
CID 57398373
7-benzamido-6,10-dioxo-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59947510
7-benzamido-6,10-dioxo-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 18465729
N-[(2S)-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propanoyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide
CID 54524313
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide?
The IUPAC name of N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide (CID 163531536) is N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide.
What is the SMILES notation for N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide?
The canonical SMILES for N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide is NCCCC(NC(=O)C(CCC=O)CNC(=O)c1ccccc1)C(=O)NC1CC(=O)OC1OCc1ccccc1.
What is the InChIKey of N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide?
The InChIKey is DTKIWEDJLKINDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7/c30-15-7-14-23(28(38)33-24-17-25(35)40-29(24)39-19-20-9-3-1-4-10-20)32-27(37)22(13-8-16-34)18-31-26(36)21-11-5-2-6-12-21/h1-6,9-12,16,22-24,29H,7-8,13-15,17-19,30H2,(H,31,36)(H,32,37)(H,33,38).
What are the key properties of N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide?
N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide has a molecular weight of 552.63 g/mol, XLogP of 1.21, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide is sourced from PubChem (CID 163531536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).