benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C30H35N5O7 — CID 516008

IUPACbenzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNC(=O)c1ccno1
InChIInChI=1S/C30H35N5O7/c1-20(2)15-24(35-30(40)41-19-22-11-7-4-8-12-22)28(38)34-25(16-21-9-5-3-6-10-21)27(37)33-23(18-36)17-31-29(39)26-13-14-32-42-26/h3-14,18,20,23-25H,15-17,19H2,1-2H3,(H,31,39)(H,33,37)(H,34,38)(H,35,40)/t23-,24-,25-/m0/s1
InChIKeyACEVTZPHXMBTPB-SDHOMARFSA-N
MW577.64 g/mol
LogP2.16
Rot. Bonds15

About benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 516008) has the molecular formula C30H35N5O7 and a molecular weight of 577.64 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID516008
Molecular FormulaC30H35N5O7
Molecular Weight577.64 g/mol
Exact Mass577.25
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNC(=O)c1ccno1
InChIInChI=1S/C30H35N5O7/c1-20(2)15-24(35-30(40)41-19-22-11-7-4-8-12-22)28(38)34-25(16-21-9-5-3-6-10-21)27(37)33-23(18-36)17-31-29(39)26-13-14-32-42-26/h3-14,18,20,23-25H,15-17,19H2,1-2H3,(H,31,39)(H,33,37)(H,34,38)(H,35,40)/t23-,24-,25-/m0/s1
InChIKeyACEVTZPHXMBTPB-SDHOMARFSA-N
XLogP2.16
TPSA168.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

[(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 46881207
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639666
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(4-phenylpiperidin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640042
N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-5-carboxamide
CID 42638284
5-Isoxazoyl-Cha-Ile-(4-[aminomethyl]phenyl)-(4-[aminomethyl]-piperidin-1-yl)methanone
CID 49788381
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640610
N-[(2S)-1-[[(2S,3S)-1-[(2-butan-2-yloxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 71511553
N-[(2S)-1-[(2-carbamoylphenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 156016097
N-[(2S)-1-[[2-(2-amino-2-oxoethyl)phenyl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 156018869
benzyl N-[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1-[(E)-2-isoxazol-5-ylvinyl]-4-oxo-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
CID 6478200
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 71499167
Isoxazole-5-carboxylic acid cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl ester
CID 651991

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 516008) is benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNC(=O)c1ccno1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is ACEVTZPHXMBTPB-SDHOMARFSA-N. The full InChI is InChI=1S/C30H35N5O7/c1-20(2)15-24(35-30(40)41-19-22-11-7-4-8-12-22)28(38)34-25(16-21-9-5-3-6-10-21)27(37)33-23(18-36)17-31-29(39)26-13-14-32-42-26/h3-14,18,20,23-25H,15-17,19H2,1-2H3,(H,31,39)(H,33,37)(H,34,38)(H,35,40)/t23-,24-,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 577.64 g/mol, XLogP of 2.16, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 516008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).