(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

C129H195N13O26 — CID 160920343

About (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

(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 (PubChem CID 160920343) has the molecular formula C129H195N13O26 and a molecular weight of 2344.04 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160920343
• Molecular Formula: C129H195N13O26
• Molecular Weight: 2344.04 g/mol
• Exact Mass: 2342.43
• IUPAC Name: (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
• SMILES: CC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCCC(=O)OC(C)(C)C)C(N)=O.CC(C)(C)OC(=O)CCCCC[C@H](N)C(N)=O.CC(C)C[C@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CCCCCC(=O)OC(C)(C)C)C(N)=O.CC(C)C[C@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)O.CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCCC(=O)OC(C)(C)C)C(N)=O
• InChI: InChI=1S/C36H51N3O7.C30H47N3O6.C27H44N4O5.C24H29NO5.C12H24N2O3/c1-25(2)21-30(35(44)38-29(33(37)42)19-13-8-14-20-31(40)46-36(3,4)5)39-34(43)28(22-26-15-9-6-10-16-26)23-32(41)45-24-27-17-11-7-12-18-27;1-20(2)17-25(33-28(37)23(18-21(3)34)19-22-13-9-7-10-14-22)29(38)32-24(27(31)36)15-11-8-12-16-26(35)39-30(4,5)6;1-18(2)16-22(31-25(34)20(28)17-19-12-8-6-9-13-19)26(35)30-21(24(29)33)14-10-7-11-15-23(32)36-27(3,4)5;1-17(2)13-21(24(28)29)25-23(27)20(14-18-9-5-3-6-10-18)15-22(26)30-16-19-11-7-4-8-12-19;1-12(2,3)17-10(15)8-6-4-5-7-9(13)11(14)16/h6-7,9-12,15-18,25,28-30H,8,13-14,19-24H2,1-5H3,(H2,37,42)(H,38,44)(H,39,43);7,9-10,13-14,20,23-25H,8,11-12,15-19H2,1-6H3,(H2,31,36)(H,32,38)(H,33,37);6,8-9,12-13,18,20-22H,7,10-11,14-17,28H2,1-5H3,(H2,29,33)(H,30,35)(H,31,34);3-12,17,20-21H,13-16H2,1-2H3,(H,25,27)(H,28,29);9H,4-8,13H2,1-3H3,(H2,14,16)/t28-,29+,30+;23-,24-,25-;20-,21-,22-;20-,21+;9-/m10010/s1
• InChIKey: SRYDWQNXSFVTTI-HWZOUYHFSA-N
• XLogP: 15.42
• TPSA: 640.27 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 69
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2344.04
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCCC(=O)OC(C)(C)C)C(N)=O.CC(C)(C)OC(=O)CCCCC[C@H](N)C(N)=O.CC(C)C[C@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CCCCCC(=O)OC(C)(C)C)C(N)=O.CC(C)C[C@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)O.CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCCC(=O)OC(C)(C)C)C(N)=O.

What is the InChIKey of (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?

The InChIKey is SRYDWQNXSFVTTI-HWZOUYHFSA-N. The full InChI is InChI=1S/C36H51N3O7.C30H47N3O6.C27H44N4O5.C24H29NO5.C12H24N2O3/c1-25(2)21-30(35(44)38-29(33(37)42)19-13-8-14-20-31(40)46-36(3,4)5)39-34(43)28(22-26-15-9-6-10-16-26)23-32(41)45-24-27-17-11-7-12-18-27;1-20(2)17-25(33-28(37)23(18-21(3)34)19-22-13-9-7-10-14-22)29(38)32-24(27(31)36)15-11-8-12-16-26(35)39-30(4,5)6;1-18(2)16-22(31-25(34)20(28)17-19-12-8-6-9-13-19)26(35)30-21(24(29)33)14-10-7-11-15-23(32)36-27(3,4)5;1-17(2)13-21(24(28)29)25-23(27)20(14-18-9-5-3-6-10-18)15-22(26)30-16-19-11-7-4-8-12-19;1-12(2,3)17-10(15)8-6-4-5-7-9(13)11(14)16/h6-7,9-12,15-18,25,28-30H,8,13-14,19-24H2,1-5H3,(H2,37,42)(H,38,44)(H,39,43);7,9-10,13-14,20,23-25H,8,11-12,15-19H2,1-6H3,(H2,31,36)(H,32,38)(H,33,37);6,8-9,12-13,18,20-22H,7,10-11,14-17,28H2,1-5H3,(H2,29,33)(H,30,35)(H,31,34);3-12,17,20-21H,13-16H2,1-2H3,(H,25,27)(H,28,29);9H,4-8,13H2,1-3H3,(H2,14,16)/t28-,29+,30+;23-,24-,25-;20-,21-,22-;20-,21+;9-/m10010/s1.

What are the key properties of (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?

(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 has a molecular weight of 2344.04 g/mol, XLogP of 15.42, 69 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 160920343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).