benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate

C43H59N5O8 — CID 70057598

IUPACbenzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCC(=O)N[C@@](Cc1ccccc1-c1ccccc1)(C(=O)NC(CO)C(C)C)C(CO)CNC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)N
InChIInChI=1S/C43H59N5O8/c1-6-7-10-23-38(51)47-43(41(54)46-37(27-50)29(2)3,24-34-21-15-16-22-36(34)33-19-13-9-14-20-33)35(26-49)25-45-39(52)31(5)48(40(53)30(4)44)42(55)56-28-32-17-11-8-12-18-32/h8-9,11-22,29-31,35,37,49-50H,6-7,10,23-28,44H2,1-5H3,(H,45,52)(H,46,54)(H,47,51)/t30-,31-,35?,37?,43+/m0/s1
InChIKeyJNPAFCAGGDJXMW-COPNLPEFSA-N
MW773.97 g/mol
LogP4.09
Rot. Bonds21

About benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 70057598) has the molecular formula C43H59N5O8 and a molecular weight of 773.97 g/mol. Its IUPAC name is benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID70057598
Molecular FormulaC43H59N5O8
Molecular Weight773.97 g/mol
Exact Mass773.44
IUPAC Namebenzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCC(=O)N[C@@](Cc1ccccc1-c1ccccc1)(C(=O)NC(CO)C(C)C)C(CO)CNC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)N
InChIInChI=1S/C43H59N5O8/c1-6-7-10-23-38(51)47-43(41(54)46-37(27-50)29(2)3,24-34-21-15-16-22-36(34)33-19-13-9-14-20-33)35(26-49)25-45-39(52)31(5)48(40(53)30(4)44)42(55)56-28-32-17-11-8-12-18-32/h8-9,11-22,29-31,35,37,49-50H,6-7,10,23-28,44H2,1-5H3,(H,45,52)(H,46,54)(H,47,51)/t30-,31-,35?,37?,43+/m0/s1
InChIKeyJNPAFCAGGDJXMW-COPNLPEFSA-N
XLogP4.09
TPSA200.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.97
LogP ≤ 54.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate
CID 70056230
2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid
CID 67480768
methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate
CID 70055770
benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 54192576
benzyl N-[(2S,3S)-3-(heptanoylamino)-4-hydroxybutan-2-yl]carbamate
CID 57085302
tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate
CID 57246463
tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate
CID 67718962
[3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate
CID 67718798
benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 21309352
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate
CID 70047497

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate (CID 70057598) is benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate is CCCCCC(=O)N[C@@](Cc1ccccc1-c1ccccc1)(C(=O)NC(CO)C(C)C)C(CO)CNC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)N.
What is the InChIKey of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is JNPAFCAGGDJXMW-COPNLPEFSA-N. The full InChI is InChI=1S/C43H59N5O8/c1-6-7-10-23-38(51)47-43(41(54)46-37(27-50)29(2)3,24-34-21-15-16-22-36(34)33-19-13-9-14-20-33)35(26-49)25-45-39(52)31(5)48(40(53)30(4)44)42(55)56-28-32-17-11-8-12-18-32/h8-9,11-22,29-31,35,37,49-50H,6-7,10,23-28,44H2,1-5H3,(H,45,52)(H,46,54)(H,47,51)/t30-,31-,35?,37?,43+/m0/s1.
What are the key properties of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 773.97 g/mol, XLogP of 4.09, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70057598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).