benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate

C36H51N5O9 — CID 10919558

IUPACbenzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(C)C(N)=O
InChIInChI=1S/C36H51N5O9/c1-23(2)28(41-35(47)50-36(4,5)6)32(44)40-29(24(3)30(37)42)31(43)38-20-14-13-19-27(33(45)48-21-25-15-9-7-10-16-25)39-34(46)49-22-26-17-11-8-12-18-26/h7-12,15-18,23-24,27-29H,13-14,19-22H2,1-6H3,(H2,37,42)(H,38,43)(H,39,46)(H,40,44)(H,41,47)/t24?,27-,28-,29+/m0/s1
InChIKeyZIBOETMZXSWYAJ-XRKBAFAMSA-N
MW697.83 g/mol
LogP3.47
Rot. Bonds18

About benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate

benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 10919558) has the molecular formula C36H51N5O9 and a molecular weight of 697.83 g/mol. Its IUPAC name is benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID10919558
Molecular FormulaC36H51N5O9
Molecular Weight697.83 g/mol
Exact Mass697.37
IUPAC Namebenzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(C)C(N)=O
InChIInChI=1S/C36H51N5O9/c1-23(2)28(41-35(47)50-36(4,5)6)32(44)40-29(24(3)30(37)42)31(43)38-20-14-13-19-27(33(45)48-21-25-15-9-7-10-16-25)39-34(46)49-22-26-17-11-8-12-18-26/h7-12,15-18,23-24,27-29H,13-14,19-22H2,1-6H3,(H2,37,42)(H,38,43)(H,39,46)(H,40,44)(H,41,47)/t24?,27-,28-,29+/m0/s1
InChIKeyZIBOETMZXSWYAJ-XRKBAFAMSA-N
XLogP3.47
TPSA204.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.83
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl (2S)-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10440227
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 102274146
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 71457587

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate (CID 10919558) is benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(C)C(N)=O.
What is the InChIKey of benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is ZIBOETMZXSWYAJ-XRKBAFAMSA-N. The full InChI is InChI=1S/C36H51N5O9/c1-23(2)28(41-35(47)50-36(4,5)6)32(44)40-29(24(3)30(37)42)31(43)38-20-14-13-19-27(33(45)48-21-25-15-9-7-10-16-25)39-34(46)49-22-26-17-11-8-12-18-26/h7-12,15-18,23-24,27-29H,13-14,19-22H2,1-6H3,(H2,37,42)(H,38,43)(H,39,46)(H,40,44)(H,41,47)/t24?,27-,28-,29+/m0/s1.
What are the key properties of benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate?
benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 697.83 g/mol, XLogP of 3.47, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-[[(2R)-4-amino-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-oxobutanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 10919558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).