benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate

C59H80N12O12 — CID 126748527

About benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate

benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate (PubChem CID 126748527) has the molecular formula C59H80N12O12 and a molecular weight of 1149.36 g/mol. Its IUPAC name is benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate
• PubChem CID: 126748527
• Molecular Formula: C59H80N12O12
• Molecular Weight: 1149.36 g/mol
• Exact Mass: 1148.60
• IUPAC Name: benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate
• SMILES: CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN(C)C(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)C[C@H](C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C59H80N12O12/c1-7-37(4)51(55(78)67-46(30-42-31-62-35-64-42)56(79)71-27-15-21-47(71)48(73)28-38(5)57(80)82-33-40-16-10-8-11-17-40)69-53(76)45(29-39-22-24-43(72)25-23-39)66-54(77)50(36(2)3)68-52(75)44(20-14-26-63-58(60)61)65-49(74)32-70(6)59(81)83-34-41-18-12-9-13-19-41/h8-13,16-19,22-25,31,35-38,44-47,50-51,72H,7,14-15,20-21,26-30,32-34H2,1-6H3,(H,62,64)(H,65,74)(H,66,77)(H,67,78)(H,68,75)(H,69,76)(H4,60,61,63)/t37?,38-,44-,45-,46-,47-,50-,51-/m0/s1
• InChIKey: JGQVVQDUTRGGLA-OGBUYCMWSA-N
• XLogP: 2.68
• TPSA: 352.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.36
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate?

The IUPAC name of benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate (CID 126748527) is benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate.

What is the SMILES notation for benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate?

The canonical SMILES for benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate is CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN(C)C(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)C[C@H](C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate?

The InChIKey is JGQVVQDUTRGGLA-OGBUYCMWSA-N. The full InChI is InChI=1S/C59H80N12O12/c1-7-37(4)51(55(78)67-46(30-42-31-62-35-64-42)56(79)71-27-15-21-47(71)48(73)28-38(5)57(80)82-33-40-16-10-8-11-17-40)69-53(76)45(29-39-22-24-43(72)25-23-39)66-54(77)50(36(2)3)68-52(75)44(20-14-26-63-58(60)61)65-49(74)32-70(6)59(81)83-34-41-18-12-9-13-19-41/h8-13,16-19,22-25,31,35-38,44-47,50-51,72H,7,14-15,20-21,26-30,32-34H2,1-6H3,(H,62,64)(H,65,74)(H,66,77)(H,67,78)(H,68,75)(H,69,76)(H4,60,61,63)/t37?,38-,44-,45-,46-,47-,50-,51-/m0/s1.

What are the key properties of benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate?

benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate has a molecular weight of 1149.36 g/mol, XLogP of 2.68, 31 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 126748527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).