methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate

C29H35N3O7 — CID 59070128

IUPACmethyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C(O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C29H35N3O7/c1-19(2)16-23(32-29(36)39-17-21-12-8-5-9-13-21)26(34)30-22(15-14-20-10-6-4-7-11-20)25(33)27-31-24(18-38-27)28(35)37-3/h4-13,18-19,22-23,25,33H,14-17H2,1-3H3,(H,30,34)(H,32,36)/t22-,23-,25?/m0/s1
InChIKeyNRPFWRKXFMYYTD-REQUTJCGSA-N
MW537.61 g/mol
LogP3.95
Rot. Bonds13

About methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate

methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate (PubChem CID 59070128) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate
PubChem CID59070128
Molecular FormulaC29H35N3O7
Molecular Weight537.61 g/mol
Exact Mass537.25
IUPAC Namemethyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C(O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C29H35N3O7/c1-19(2)16-23(32-29(36)39-17-21-12-8-5-9-13-21)26(34)30-22(15-14-20-10-6-4-7-11-20)25(33)27-31-24(18-38-27)28(35)37-3/h4-13,18-19,22-23,25,33H,14-17H2,1-3H3,(H,30,34)(H,32,36)/t22-,23-,25?/m0/s1
InChIKeyNRPFWRKXFMYYTD-REQUTJCGSA-N
XLogP3.95
TPSA139.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18517739
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid
CID 123966453
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
benzyl N-[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138753088
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate
CID 101457357
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate (CID 59070128) is methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(C(O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate?
The InChIKey is NRPFWRKXFMYYTD-REQUTJCGSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-19(2)16-23(32-29(36)39-17-21-12-8-5-9-13-21)26(34)30-22(15-14-20-10-6-4-7-11-20)25(33)27-31-24(18-38-27)28(35)37-3/h4-13,18-19,22-23,25,33H,14-17H2,1-3H3,(H,30,34)(H,32,36)/t22-,23-,25?/m0/s1.
What are the key properties of methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate?
methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate has a molecular weight of 537.61 g/mol, XLogP of 3.95, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 59070128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).