benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate

C29H38N2O6 — CID 58150463

IUPACbenzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate
SMILESC[C@@H](CC(=O)OCc1ccccc1)C(=O)N(CCC(=O)CNC(=O)OC(C)(C)C)CCc1ccccc1
InChIInChI=1S/C29H38N2O6/c1-22(19-26(33)36-21-24-13-9-6-10-14-24)27(34)31(17-15-23-11-7-5-8-12-23)18-16-25(32)20-30-28(35)37-29(2,3)4/h5-14,22H,15-21H2,1-4H3,(H,30,35)/t22-/m0/s1
InChIKeyWRWJMRGNDDVOFT-QFIPXVFZSA-N
MW510.63 g/mol
LogP4.31
Rot. Bonds13

About benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate

benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate (PubChem CID 58150463) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate
PubChem CID58150463
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Namebenzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate
SMILESC[C@@H](CC(=O)OCc1ccccc1)C(=O)N(CCC(=O)CNC(=O)OC(C)(C)C)CCc1ccccc1
InChIInChI=1S/C29H38N2O6/c1-22(19-26(33)36-21-24-13-9-6-10-14-24)27(34)31(17-15-23-11-7-5-8-12-23)18-16-25(32)20-30-28(35)37-29(2,3)4/h5-14,22H,15-21H2,1-4H3,(H,30,35)/t22-/m0/s1
InChIKeyWRWJMRGNDDVOFT-QFIPXVFZSA-N
XLogP4.31
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoic acid
CID 69012512
2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-[3-oxo-4-(phenylmethoxycarbonylamino)butyl]amino]acetic acid
CID 69009777
benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
CID 167709782
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate (CID 58150463) is benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate is C[C@@H](CC(=O)OCc1ccccc1)C(=O)N(CCC(=O)CNC(=O)OC(C)(C)C)CCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate?
The InChIKey is WRWJMRGNDDVOFT-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-22(19-26(33)36-21-24-13-9-6-10-14-24)27(34)31(17-15-23-11-7-5-8-12-23)18-16-25(32)20-30-28(35)37-29(2,3)4/h5-14,22H,15-21H2,1-4H3,(H,30,35)/t22-/m0/s1.
What are the key properties of benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate?
benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate has a molecular weight of 510.63 g/mol, XLogP of 4.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-(2-phenylethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 58150463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).