benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate

C32H39N5O2 — CID 67558522

IUPACbenzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
SMILES[H]/N=C(\N=N\N)c1ccccc1-c1ccc(CN(C(=C)CCCC)[C@H](C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C32H39N5O2/c1-5-6-12-24(4)37(30(23(2)3)32(38)39-22-26-13-8-7-9-14-26)21-25-17-19-27(20-18-25)28-15-10-11-16-29(28)31(33)35-36-34/h7-11,13-20,23,30H,4-6,12,21-22H2,1-3H3,(H3,33,34,35)/t30-/m0/s1
InChIKeyJOEGKAFGXFRWOY-PMERELPUSA-N
MW525.70 g/mol
LogP7.28
Rot. Bonds13

About benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate

benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate (PubChem CID 67558522) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
PubChem CID67558522
Molecular FormulaC32H39N5O2
Molecular Weight525.70 g/mol
Exact Mass525.31
IUPAC Namebenzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
SMILES[H]/N=C(\N=N\N)c1ccccc1-c1ccc(CN(C(=C)CCCC)[C@H](C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C32H39N5O2/c1-5-6-12-24(4)37(30(23(2)3)32(38)39-22-26-13-8-7-9-14-26)21-25-17-19-27(20-18-25)28-15-10-11-16-29(28)31(33)35-36-34/h7-11,13-20,23,30H,4-6,12,21-22H2,1-3H3,(H3,33,34,35)/t30-/m0/s1
InChIKeyJOEGKAFGXFRWOY-PMERELPUSA-N
XLogP7.28
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]-N-(3-methylbutan-2-yl)pentanamide
CID 169122311
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate
CID 67564715
benzyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 91668330
methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 144597321
benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
CID 125382367
methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate
CID 91295051
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344
4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 143266698
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
CID 58153852
benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 24886659
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate (CID 67558522) is benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate is [H]/N=C(\N=N\N)c1ccccc1-c1ccc(CN(C(=C)CCCC)[C@H](C(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate?
The InChIKey is JOEGKAFGXFRWOY-PMERELPUSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-5-6-12-24(4)37(30(23(2)3)32(38)39-22-26-13-8-7-9-14-26)21-25-17-19-27(20-18-25)28-15-10-11-16-29(28)31(33)35-36-34/h7-11,13-20,23,30H,4-6,12,21-22H2,1-3H3,(H3,33,34,35)/t30-/m0/s1.
What are the key properties of benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate?
benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate has a molecular weight of 525.70 g/mol, XLogP of 7.28, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67558522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).