methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C29H35N3O7 — CID 57303761

IUPACmethyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-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/h4-13,19,22-24H,14-18H2,1-3H3,(H,30,34)(H,32,36)/t22-,23-,24?/m0/s1
InChIKeyHKTSTDJWEVUYTG-NTZARQNWSA-N
MW537.61 g/mol
LogP2.98
Rot. Bonds13

About methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 57303761) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID57303761
Molecular FormulaC29H35N3O7
Molecular Weight537.61 g/mol
Exact Mass537.25
IUPAC Namemethyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-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/h4-13,19,22-24H,14-18H2,1-3H3,(H,30,34)(H,32,36)/t22-,23-,24?/m0/s1
InChIKeyHKTSTDJWEVUYTG-NTZARQNWSA-N
XLogP2.98
TPSA132.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 58760371
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10182130
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-oxolan-3-yl]amino]pentan-2-yl]carbamate
CID 123959653
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 156887312
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)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 57303761) is methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-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)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is HKTSTDJWEVUYTG-NTZARQNWSA-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/h4-13,19,22-24H,14-18H2,1-3H3,(H,30,34)(H,32,36)/t22-,23-,24?/m0/s1.
What are the key properties of methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 537.61 g/mol, XLogP of 2.98, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 57303761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).