benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate

C29H29N3O6 — CID 4029199

IUPACbenzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H29N3O6/c1-20(2)16-26(29(35)38-19-21-10-5-3-6-11-21)31-28(34)25(30-27(33)23-13-7-4-8-14-23)18-22-12-9-15-24(17-22)32(36)37/h3-15,17-18,20,26H,16,19H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyDNQCNBOLIADMPP-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.64
Rot. Bonds11

About benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate

benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate (PubChem CID 4029199) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
PubChem CID4029199
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Namebenzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H29N3O6/c1-20(2)16-26(29(35)38-19-21-10-5-3-6-11-21)31-28(34)25(30-27(33)23-13-7-4-8-14-23)18-22-12-9-15-24(17-22)32(36)37/h3-15,17-18,20,26H,16,19H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyDNQCNBOLIADMPP-UHFFFAOYSA-N
XLogP4.64
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
N-[2-(benzyloxy)ethyl]-3,5-dinitrobenzamide
CID 563554
Cathepsin S inhibitor alpha-ketoamide, 6b
CID 67326035
(4-nitrophenyl)methyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 137637300
N-[2-(Benzoyloxy)ethyl]-4-nitrobenzamide
CID 2245599
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 3288515
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid benzyl ester
CID 44281789
N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
CID 58357452
ethyl (2E,4S)-4-[(2S)-2-[(2E)-3-(4-nitrophenyl)prop-2-enamido]-3-phenylpropanamido]-5-phenylpent-2-enoate
CID 15959303
Ethyl 3-{[3-(4-nitrophenyl)acryloyl]amino}benzoate
CID 890213
3-Nitrobenzyl 3-(propionylamino)benzoate
CID 891541
4-nitrobenzyl N-(4-tert-butylbenzoyl)glycinate
CID 1309979

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate (CID 4029199) is benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate is CC(C)CC(NC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The InChIKey is DNQCNBOLIADMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-20(2)16-26(29(35)38-19-21-10-5-3-6-11-21)31-28(34)25(30-27(33)23-13-7-4-8-14-23)18-22-12-9-15-24(17-22)32(36)37/h3-15,17-18,20,26H,16,19H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate has a molecular weight of 515.57 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 4029199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).