benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C82H121N13O19 — CID 167670500

IUPACbenzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)O.Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)O.Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C30H42N4O6.C23H36N4O6.C18H21NO3.C11H22N4O4/c1-19-14-23(35)15-20(2)24(19)16-22(27(37)39-18-21-10-7-6-8-11-21)17-26(36)25(12-9-13-33-28(31)32)34-29(38)40-30(3,4)5;1-13-9-16(28)10-14(2)17(13)11-15(20(30)31)12-19(29)18(7-6-8-26-21(24)25)27-22(32)33-23(3,4)5;1-12-8-15(20)9-13(2)16(12)10-17(19)18(21)22-11-14-6-4-3-5-7-14;1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13/h6-8,10-11,14-15,22,25,35H,9,12-13,16-18H2,1-5H3,(H,34,38)(H4,31,32,33);9-10,15,18,28H,6-8,11-12H2,1-5H3,(H,27,32)(H,30,31)(H4,24,25,26);3-9,17,20H,10-11,19H2,1-2H3;7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14)/t22-,25-;15-,18-;17-;7-/m1101/s1
InChIKeyUAOSJUCPPXASIH-KTDQEPKBSA-N
MW1592.94 g/mol
LogP8.62
Rot. Bonds35

About benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 167670500) has the molecular formula C82H121N13O19 and a molecular weight of 1592.94 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID167670500
Molecular FormulaC82H121N13O19
Molecular Weight1592.94 g/mol
Exact Mass1591.89
IUPAC Namebenzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)O.Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)O.Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C30H42N4O6.C23H36N4O6.C18H21NO3.C11H22N4O4/c1-19-14-23(35)15-20(2)24(19)16-22(27(37)39-18-21-10-7-6-8-11-21)17-26(36)25(12-9-13-33-28(31)32)34-29(38)40-30(3,4)5;1-13-9-16(28)10-14(2)17(13)11-15(20(30)31)12-19(29)18(7-6-8-26-21(24)25)27-22(32)33-23(3,4)5;1-12-8-15(20)9-13(2)16(12)10-17(19)18(21)22-11-14-6-4-3-5-7-14;1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13/h6-8,10-11,14-15,22,25,35H,9,12-13,16-18H2,1-5H3,(H,34,38)(H4,31,32,33);9-10,15,18,28H,6-8,11-12H2,1-5H3,(H,27,32)(H,30,31)(H4,24,25,26);3-9,17,20H,10-11,19H2,1-2H3;7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14)/t22-,25-;15-,18-;17-;7-/m1101/s1
InChIKeyUAOSJUCPPXASIH-KTDQEPKBSA-N
XLogP8.62
TPSA556.24 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001592.94
LogP ≤ 58.62
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

CID 160776727
CID 160776727
benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 134251645
tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
CID 134251966
(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 129187865
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174828726
CID 161103044
CID 161103044
tert-butyl N-[(2S,5S)-9-(diaminomethylideneamino)-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
CID 161238944
(2R)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71696625
tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-(3-methoxypropanoylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 162529555
(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-2-deuterio-4-oxononanamide
CID 159151673
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 71695910

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 167670500) is benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)O.Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)O.Cc1cc(O)cc(C)c1C[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is UAOSJUCPPXASIH-KTDQEPKBSA-N. The full InChI is InChI=1S/C30H42N4O6.C23H36N4O6.C18H21NO3.C11H22N4O4/c1-19-14-23(35)15-20(2)24(19)16-22(27(37)39-18-21-10-7-6-8-11-21)17-26(36)25(12-9-13-33-28(31)32)34-29(38)40-30(3,4)5;1-13-9-16(28)10-14(2)17(13)11-15(20(30)31)12-19(29)18(7-6-8-26-21(24)25)27-22(32)33-23(3,4)5;1-12-8-15(20)9-13(2)16(12)10-17(19)18(21)22-11-14-6-4-3-5-7-14;1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13/h6-8,10-11,14-15,22,25,35H,9,12-13,16-18H2,1-5H3,(H,34,38)(H4,31,32,33);9-10,15,18,28H,6-8,11-12H2,1-5H3,(H,27,32)(H,30,31)(H4,24,25,26);3-9,17,20H,10-11,19H2,1-2H3;7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14)/t22-,25-;15-,18-;17-;7-/m1101/s1.
What are the key properties of benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 1592.94 g/mol, XLogP of 8.62, 35 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;benzyl (2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;(2R,5R)-8-(diaminomethylideneamino)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 167670500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).