(2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate

C87H112ClN7O17Si — CID 164957520

IUPAC(2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)Cc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O[Si](C)(C)C)Cc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CCC(C)(C)C(=O)Cl
InChIInChI=1S/C35H45N3O6Si.C32H37N3O6.C14H19NO4.C6H11ClO/c1-35(2,3)43-34(42)37-29(22-26-16-10-7-11-17-26)32(40)38(24-28-20-14-9-15-21-28)25-31(39)36-30(33(41)44-45(4,5)6)23-27-18-12-8-13-19-27;1-32(2,3)41-31(40)34-26(19-23-13-7-4-8-14-23)29(37)35(21-25-17-11-6-12-18-25)22-28(36)33-27(30(38)39)20-24-15-9-5-10-16-24;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-4-6(2,3)5(7)8/h7-21,29-30H,22-25H2,1-6H3,(H,36,39)(H,37,42);4-18,26-27H,19-22H2,1-3H3,(H,33,36)(H,34,40)(H,38,39);4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);4H2,1-3H3/t29-,30-;26-,27-;11-;/m000./s1
InChIKeyBJKJZCNDVIZEKK-KYKGZJMYSA-N
MW1591.42 g/mol
LogP13.62
Rot. Bonds31

About (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate

(2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 164957520) has the molecular formula C87H112ClN7O17Si and a molecular weight of 1591.42 g/mol. Its IUPAC name is (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
PubChem CID164957520
Molecular FormulaC87H112ClN7O17Si
Molecular Weight1591.42 g/mol
Exact Mass1589.76
IUPAC Name(2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)Cc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O[Si](C)(C)C)Cc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CCC(C)(C)C(=O)Cl
InChIInChI=1S/C35H45N3O6Si.C32H37N3O6.C14H19NO4.C6H11ClO/c1-35(2,3)43-34(42)37-29(22-26-16-10-7-11-17-26)32(40)38(24-28-20-14-9-15-21-28)25-31(39)36-30(33(41)44-45(4,5)6)23-27-18-12-8-13-19-27;1-32(2,3)41-31(40)34-26(19-23-13-7-4-8-14-23)29(37)35(21-25-17-11-6-12-18-25)22-28(36)33-27(30(38)39)20-24-15-9-5-10-16-24;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-4-6(2,3)5(7)8/h7-21,29-30H,22-25H2,1-6H3,(H,36,39)(H,37,42);4-18,26-27H,19-22H2,1-3H3,(H,33,36)(H,34,40)(H,38,39);4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);4H2,1-3H3/t29-,30-;26-,27-;11-;/m000./s1
InChIKeyBJKJZCNDVIZEKK-KYKGZJMYSA-N
XLogP13.62
TPSA331.78 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001591.42
LogP ≤ 513.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 164771640
tert-butyl N-[(2S)-1-[benzyl(2,2-diethoxyethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 139757414
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55542112
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120
benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate
CID 54393598
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
tert-butyl N-[(2S)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 11753771

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 164957520) is (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)Cc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O[Si](C)(C)C)Cc1ccccc1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CCC(C)(C)C(=O)Cl.
What is the InChIKey of (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is BJKJZCNDVIZEKK-KYKGZJMYSA-N. The full InChI is InChI=1S/C35H45N3O6Si.C32H37N3O6.C14H19NO4.C6H11ClO/c1-35(2,3)43-34(42)37-29(22-26-16-10-7-11-17-26)32(40)38(24-28-20-14-9-15-21-28)25-31(39)36-30(33(41)44-45(4,5)6)23-27-18-12-8-13-19-27;1-32(2,3)41-31(40)34-26(19-23-13-7-4-8-14-23)29(37)35(21-25-17-11-6-12-18-25)22-28(36)33-27(30(38)39)20-24-15-9-5-10-16-24;1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-4-6(2,3)5(7)8/h7-21,29-30H,22-25H2,1-6H3,(H,36,39)(H,37,42);4-18,26-27H,19-22H2,1-3H3,(H,33,36)(H,34,40)(H,38,39);4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);4H2,1-3H3/t29-,30-;26-,27-;11-;/m000./s1.
What are the key properties of (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?
(2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 1591.42 g/mol, XLogP of 13.62, 31 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 164957520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).