benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate

C53H70N6O10 — CID 162151964

IUPACbenzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O.C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C29H39N3O6.C24H31N3O4/c1-29(2,3)38-25(33)19-23(18-21-12-6-4-7-13-21)27(35)32-24(26(30)34)16-10-11-17-31-28(36)37-20-22-14-8-5-9-15-22;1-18(16-19-10-4-2-5-11-19)23(29)27-21(22(25)28)14-8-9-15-26-24(30)31-17-20-12-6-3-7-13-20/h4-9,12-15,23-24H,10-11,16-20H2,1-3H3,(H2,30,34)(H,31,36)(H,32,35);2-7,10-13,18,21H,8-9,14-17H2,1H3,(H2,25,28)(H,26,30)(H,27,29)/t23-,24+;18-,21-/m10/s1
InChIKeyZLIHUJCBVOLVBZ-BVIUEXGWSA-N
MW951.18 g/mol
LogP6.58
Rot. Bonds26

About benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate

benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate (PubChem CID 162151964) has the molecular formula C53H70N6O10 and a molecular weight of 951.18 g/mol. Its IUPAC name is benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate
PubChem CID162151964
Molecular FormulaC53H70N6O10
Molecular Weight951.18 g/mol
Exact Mass950.52
IUPAC Namebenzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O.C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C29H39N3O6.C24H31N3O4/c1-29(2,3)38-25(33)19-23(18-21-12-6-4-7-13-21)27(35)32-24(26(30)34)16-10-11-17-31-28(36)37-20-22-14-8-5-9-15-22;1-18(16-19-10-4-2-5-11-19)23(29)27-21(22(25)28)14-8-9-15-26-24(30)31-17-20-12-6-3-7-13-20/h4-9,12-15,23-24H,10-11,16-20H2,1-3H3,(H2,30,34)(H,31,36)(H,32,35);2-7,10-13,18,21H,8-9,14-17H2,1H3,(H2,25,28)(H,26,30)(H,27,29)/t23-,24+;18-,21-/m10/s1
InChIKeyZLIHUJCBVOLVBZ-BVIUEXGWSA-N
XLogP6.58
TPSA247.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.18
LogP ≤ 56.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate with MolForge

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Related Compounds

benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;tert-butyl (3R)-4-[[(2S)-1-amino-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-benzyl-4-oxobutanoate;(2-chlorophenyl)methyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate
CID 157381996
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid
CID 159700958
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate
CID 157254898
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 151841402
3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-3-oxopropanoic acid
CID 10533746
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate
CID 163688302
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate?
The IUPAC name of benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate (CID 162151964) is benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate.
What is the SMILES notation for benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate?
The canonical SMILES for benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate is CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O.C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate?
The InChIKey is ZLIHUJCBVOLVBZ-BVIUEXGWSA-N. The full InChI is InChI=1S/C29H39N3O6.C24H31N3O4/c1-29(2,3)38-25(33)19-23(18-21-12-6-4-7-13-21)27(35)32-24(26(30)34)16-10-11-17-31-28(36)37-20-22-14-8-5-9-15-22;1-18(16-19-10-4-2-5-11-19)23(29)27-21(22(25)28)14-8-9-15-26-24(30)31-17-20-12-6-3-7-13-20/h4-9,12-15,23-24H,10-11,16-20H2,1-3H3,(H2,30,34)(H,31,36)(H,32,35);2-7,10-13,18,21H,8-9,14-17H2,1H3,(H2,25,28)(H,26,30)(H,27,29)/t23-,24+;18-,21-/m10/s1.
What are the key properties of benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate?
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate has a molecular weight of 951.18 g/mol, XLogP of 6.58, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate is sourced from PubChem (CID 162151964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).