(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

C58H78Cl2N6O13 — CID 157381996

IUPAC(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
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(N)=O.CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)O.NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1Cl
InChIInChI=1S/C29H38ClN3O6.C15H20O4.C14H20ClN3O3/c1-29(2,3)39-25(34)18-22(17-20-11-5-4-6-12-20)27(36)33-24(26(31)35)15-9-10-16-32-28(37)38-19-21-13-7-8-14-23(21)30;1-15(2,3)19-13(16)10-12(14(17)18)9-11-7-5-4-6-8-11;15-11-6-2-1-5-10(11)9-21-14(20)18-8-4-3-7-12(16)13(17)19/h4-8,11-14,22,24H,9-10,15-19H2,1-3H3,(H2,31,35)(H,32,37)(H,33,36);4-8,12H,9-10H2,1-3H3,(H,17,18);1-2,5-6,12H,3-4,7-9,16H2,(H2,17,19)(H,18,20)/t22-,24+;2*12-/m110/s1
InChIKeyBKZKMZNVZQJYJZ-AOCOHNERSA-N
MW1138.20 g/mol
LogP8.51
Rot. Bonds27

About (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

(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 (PubChem CID 157381996) has the molecular formula C58H78Cl2N6O13 and a molecular weight of 1138.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157381996
Molecular FormulaC58H78Cl2N6O13
Molecular Weight1138.20 g/mol
Exact Mass1136.50
IUPAC Name(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
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(N)=O.CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)O.NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1Cl
InChIInChI=1S/C29H38ClN3O6.C15H20O4.C14H20ClN3O3/c1-29(2,3)39-25(34)18-22(17-20-11-5-4-6-12-20)27(36)33-24(26(31)35)15-9-10-16-32-28(37)38-19-21-13-7-8-14-23(21)30;1-15(2,3)19-13(16)10-12(14(17)18)9-11-7-5-4-6-8-11;15-11-6-2-1-5-10(11)9-21-14(20)18-8-4-3-7-12(16)13(17)19/h4-8,11-14,22,24H,9-10,15-19H2,1-3H3,(H2,31,35)(H,32,37)(H,33,36);4-8,12H,9-10H2,1-3H3,(H,17,18);1-2,5-6,12H,3-4,7-9,16H2,(H2,17,19)(H,18,20)/t22-,24+;2*12-/m110/s1
InChIKeyBKZKMZNVZQJYJZ-AOCOHNERSA-N
XLogP8.51
TPSA307.86 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001138.20
LogP ≤ 58.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate
CID 158122424
(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 7269325
(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 123986804
(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;2-methylpropan-2-amine
CID 90474188
(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 123879259
benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
CID 10581107
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
(2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 159407261
benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate
CID 163688302
(2S)-2-[[(2R)-2-benzyl-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoic acid;tert-butyl (7S)-8-amino-7-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-8-oxooctanoate;tert-butyl (7S)-8-amino-7-[[(2S)-2-[[(2R)-2-benzyl-4-oxopentanoyl]amino]-4-methylpentanoyl]amino]-8-oxooctanoate;tert-butyl (7S)-8-amino-7-[[(2S)-2-[[(2R)-2-benzyl-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-8-oxooctanoate;tert-butyl (7S)-7,8-diamino-8-oxooctanoate
CID 160920343

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(N)=O.CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)O.NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1Cl.
What is the InChIKey of (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?
The InChIKey is BKZKMZNVZQJYJZ-AOCOHNERSA-N. The full InChI is InChI=1S/C29H38ClN3O6.C15H20O4.C14H20ClN3O3/c1-29(2,3)39-25(34)18-22(17-20-11-5-4-6-12-20)27(36)33-24(26(31)35)15-9-10-16-32-28(37)38-19-21-13-7-8-14-23(21)30;1-15(2,3)19-13(16)10-12(14(17)18)9-11-7-5-4-6-8-11;15-11-6-2-1-5-10(11)9-21-14(20)18-8-4-3-7-12(16)13(17)19/h4-8,11-14,22,24H,9-10,15-19H2,1-3H3,(H2,31,35)(H,32,37)(H,33,36);4-8,12H,9-10H2,1-3H3,(H,17,18);1-2,5-6,12H,3-4,7-9,16H2,(H2,17,19)(H,18,20)/t22-,24+;2*12-/m110/s1.
What are the key properties of (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?
(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 has a molecular weight of 1138.20 g/mol, XLogP of 8.51, 27 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157381996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).