[(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C30H38N4O5 — CID 142212300

IUPAC[(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCC[C@H](C)[C@H](NC(=O)O[C@@H](Cc1nnc(-c2ccccc2)o1)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C30H38N4O5/c1-6-13-20(4)26(27(35)28(36)31-21(5)22-14-9-7-10-15-22)32-30(37)38-24(19(2)3)18-25-33-34-29(39-25)23-16-11-8-12-17-23/h7-12,14-17,19-21,24,26H,6,13,18H2,1-5H3,(H,31,36)(H,32,37)/t20-,21+,24-,26-/m0/s1
InChIKeyGHQXTRGIIWUWRH-IMBWNBOCSA-N
MW534.66 g/mol
LogP5.28
Rot. Bonds13

About [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 142212300) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID142212300
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC Name[(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCC[C@H](C)[C@H](NC(=O)O[C@@H](Cc1nnc(-c2ccccc2)o1)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C30H38N4O5/c1-6-13-20(4)26(27(35)28(36)31-21(5)22-14-9-7-10-15-22)32-30(37)38-24(19(2)3)18-25-33-34-29(39-25)23-16-11-8-12-17-23/h7-12,14-17,19-21,24,26H,6,13,18H2,1-5H3,(H,31,36)(H,32,37)/t20-,21+,24-,26-/m0/s1
InChIKeyGHQXTRGIIWUWRH-IMBWNBOCSA-N
XLogP5.28
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5R)-1-cyano-6-methyl-1,2-dioxo-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propylheptan-3-yl]carbamic acid
CID 91098116
N-(1-phenylbutyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 24547864
N-[(1R)-1-phenylethyl]-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 95100273
[(2R)-3,3-dimethyl-1-(4-phenylimidazol-1-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 10143302
1-phenyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 110653660
propan-2-yl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 511063
[(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid
CID 87987920
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-3-benzamidobutanoate
CID 27707248
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 46478919
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772263
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55925878
N-[1-(4-methylsulfonylphenyl)ethyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 24516334

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 142212300) is [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCC[C@H](C)[C@H](NC(=O)O[C@@H](Cc1nnc(-c2ccccc2)o1)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is GHQXTRGIIWUWRH-IMBWNBOCSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-6-13-20(4)26(27(35)28(36)31-21(5)22-14-9-7-10-15-22)32-30(37)38-24(19(2)3)18-25-33-34-29(39-25)23-16-11-8-12-17-23/h7-12,14-17,19-21,24,26H,6,13,18H2,1-5H3,(H,31,36)(H,32,37)/t20-,21+,24-,26-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 534.66 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S,4S)-4-methyl-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 142212300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).