N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide

C26H31N5O3 — CID 18658360

IUPACN-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide
SMILESNC(N)=NCCC[C@@H](C=O)NC(=O)CCCCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C26H31N5O3/c27-26(28)29-17-9-14-21(18-32)30-22(33)15-7-8-16-23-31-24(19-10-3-1-4-11-19)25(34-23)20-12-5-2-6-13-20/h1-6,10-13,18,21H,7-9,14-17H2,(H,30,33)(H4,27,28,29)/t21-/m0/s1
InChIKeyITNVGXGHVXTMLU-NRFANRHFSA-N
MW461.57 g/mol
LogP3.46
Rot. Bonds13

About N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide

N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide (PubChem CID 18658360) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide.

Molecular Properties

Compound NameN-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide
PubChem CID18658360
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide
SMILESNC(N)=NCCC[C@@H](C=O)NC(=O)CCCCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C26H31N5O3/c27-26(28)29-17-9-14-21(18-32)30-22(33)15-7-8-16-23-31-24(19-10-3-1-4-11-19)25(34-23)20-12-5-2-6-13-20/h1-6,10-13,18,21H,7-9,14-17H2,(H,30,33)(H4,27,28,29)/t21-/m0/s1
InChIKeyITNVGXGHVXTMLU-NRFANRHFSA-N
XLogP3.46
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.46
H-Bond Donors ≤ 53
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-7-[5-(4-hydroxyphenyl)-4-phenyl-1,3-oxazol-2-yl]heptanamide
CID 11501784
6-(4,5-diphenyl-1,3-oxazol-2-yl)-4-oxohexanoic acid
CID 157423218
12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide
CID 142019154
(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide
CID 91012140
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide
CID 26082693
ethyl 6-[5-(4-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]hexanoate
CID 69007578
(2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
CID 59958587
zinc;bis(3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate);dihydrate
CID 71477488
N-[(1R)-1-(4-cyanophenyl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide
CID 38648352
3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2-(furan-2-yl)-2-hydroxyethyl]propanamide
CID 86981056
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxybenzoic acid
CID 174802507

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide?
The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide (CID 18658360) is N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide.
What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide?
The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide is NC(N)=NCCC[C@@H](C=O)NC(=O)CCCCc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide?
The InChIKey is ITNVGXGHVXTMLU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N5O3/c27-26(28)29-17-9-14-21(18-32)30-22(33)15-7-8-16-23-31-24(19-10-3-1-4-11-19)25(34-23)20-12-5-2-6-13-20/h1-6,10-13,18,21H,7-9,14-17H2,(H,30,33)(H4,27,28,29)/t21-/m0/s1.
What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide?
N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide has a molecular weight of 461.57 g/mol, XLogP of 3.46, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4,5-diphenyl-1,3-oxazol-2-yl)pentanamide is sourced from PubChem (CID 18658360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).