2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide

C18H29N5O3 — CID 178178374

IUPAC2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide
SMILESCc1ccc(NC(=O)C(CCCNN)NC(=O)C(NC=O)C(C)C)cc1
InChIInChI=1S/C18H29N5O3/c1-12(2)16(20-11-24)18(26)23-15(5-4-10-21-19)17(25)22-14-8-6-13(3)7-9-14/h6-9,11-12,15-16,21H,4-5,10,19H2,1-3H3,(H,20,24)(H,22,25)(H,23,26)
InChIKeySRDCKQIRTVCTOV-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.43
Rot. Bonds11

About 2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide

2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide (PubChem CID 178178374) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide.

Molecular Properties

Compound Name2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide
PubChem CID178178374
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide
SMILESCc1ccc(NC(=O)C(CCCNN)NC(=O)C(NC=O)C(C)C)cc1
InChIInChI=1S/C18H29N5O3/c1-12(2)16(20-11-24)18(26)23-15(5-4-10-21-19)17(25)22-14-8-6-13(3)7-9-14/h6-9,11-12,15-16,21H,4-5,10,19H2,1-3H3,(H,20,24)(H,22,25)(H,23,26)
InChIKeySRDCKQIRTVCTOV-UHFFFAOYSA-N
XLogP0.43
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-formamido-3-methylbutanoyl)amino]-N-(4-methylphenyl)pentanamide
CID 169237286
tert-butyl 4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydrazinylpentanoyl]amino]benzoate
CID 121382311
(2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide
CID 163276472
2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide
CID 175176583
ethyl 7-[[(2S)-1-[[(2S)-1-[4-(bromomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
CID 135339909
6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide
CID 118184237
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129102134
[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate
CID 130458016
N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 155054424
ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 144842630

Frequently Asked Questions

What is the IUPAC name of 2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide?
The IUPAC name of 2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide (CID 178178374) is 2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide.
What is the SMILES notation for 2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide?
The canonical SMILES for 2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide is Cc1ccc(NC(=O)C(CCCNN)NC(=O)C(NC=O)C(C)C)cc1.
What is the InChIKey of 2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide?
The InChIKey is SRDCKQIRTVCTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-12(2)16(20-11-24)18(26)23-15(5-4-10-21-19)17(25)22-14-8-6-13(3)7-9-14/h6-9,11-12,15-16,21H,4-5,10,19H2,1-3H3,(H,20,24)(H,22,25)(H,23,26).
What are the key properties of 2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide?
2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide has a molecular weight of 363.46 g/mol, XLogP of 0.43, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide is sourced from PubChem (CID 178178374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).