(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide

C27H36N2O3 — CID 11080618

IUPAC(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide
SMILESC=C[C@@H](COCc1ccccc1)[C@H](C(=O)N[C@H](C(=O)NC)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C27H36N2O3/c1-7-21(18-32-17-20-11-9-8-10-12-20)23(22-15-13-19(2)14-16-22)25(30)29-24(26(31)28-6)27(3,4)5/h7-16,21,23-24H,1,17-18H2,2-6H3,(H,28,31)(H,29,30)/t21-,23-,24+/m0/s1
InChIKeyIFGPDHXDSPSADZ-OEMFJLHTSA-N
MW436.60 g/mol
LogP4.37
Rot. Bonds10

About (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide

(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide (PubChem CID 11080618) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide.

Molecular Properties

Compound Name(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide
PubChem CID11080618
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide
SMILESC=C[C@@H](COCc1ccccc1)[C@H](C(=O)N[C@H](C(=O)NC)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C27H36N2O3/c1-7-21(18-32-17-20-11-9-8-10-12-20)23(22-15-13-19(2)14-16-22)25(30)29-24(26(31)28-6)27(3,4)5/h7-16,21,23-24H,1,17-18H2,2-6H3,(H,28,31)(H,29,30)/t21-,23-,24+/m0/s1
InChIKeyIFGPDHXDSPSADZ-OEMFJLHTSA-N
XLogP4.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-3-(phenylmethoxymethyl)pent-4-enoic acid
CID 10880992
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid
CID 67134578
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate
CID 10322125
benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
CID 67913095
(2R)-2-phenyl-2-[[(2S,3S)-3-(phenylmethoxymethyl)pent-4-en-2-yl]amino]ethanol
CID 46868747
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 146157832
3-(phenylmethoxymethyl)-2-propylpent-4-enal
CID 86086944
2-methyl-N-[1-(methylamino)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 171594170
propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate
CID 25229028
2-amino-2-methyl-N-(1-oxo-3-phenylmethoxypropan-2-yl)propanamide
CID 56998841
tert-butyl N-[4-(4-methylphenyl)-1-phenylmethoxybutan-2-yl]carbamate
CID 122389860

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide?
The IUPAC name of (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide (CID 11080618) is (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide.
What is the SMILES notation for (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide?
The canonical SMILES for (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide is C=C[C@@H](COCc1ccccc1)[C@H](C(=O)N[C@H](C(=O)NC)C(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide?
The InChIKey is IFGPDHXDSPSADZ-OEMFJLHTSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-7-21(18-32-17-20-11-9-8-10-12-20)23(22-15-13-19(2)14-16-22)25(30)29-24(26(31)28-6)27(3,4)5/h7-16,21,23-24H,1,17-18H2,2-6H3,(H,28,31)(H,29,30)/t21-,23-,24+/m0/s1.
What are the key properties of (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide?
(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide has a molecular weight of 436.60 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(4-methylphenyl)-3-(phenylmethoxymethyl)pent-4-enamide is sourced from PubChem (CID 11080618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).