(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C64H108N16O12 — CID 52932640

About (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 52932640) has the molecular formula C64H108N16O12 and a molecular weight of 1293.67 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 52932640
• Molecular Formula: C64H108N16O12
• Molecular Weight: 1293.67 g/mol
• Exact Mass: 1292.83
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCC(=O)N1CCCC[C@@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
• InChI: InChI=1S/C64H108N16O12/c1-10-12-13-14-18-30-51(81)79-33-20-19-28-47(79)61(91)78(9)50(37-42-24-16-15-17-25-42)59(89)73-43(26-21-31-70-63(66)67)55(85)75-46(35-39(3)4)60(90)80-34-23-29-48(80)62(92)77(8)49(36-40(5)6)58(88)74-45(38-52(82)83)57(87)72-44(27-22-32-71-64(68)69)56(86)76-53(54(65)84)41(7)11-2/h15-17,24-25,39-41,43-50,53H,10-14,18-23,26-38H2,1-9H3,(H2,65,84)(H,72,87)(H,73,89)(H,74,88)(H,75,85)(H,76,86)(H,82,83)(H4,66,67,70)(H4,68,69,71)/t41-,43+,44-,45-,46-,47+,48-,49-,50-,53-/m0/s1
• InChIKey: ZCODYHSLWWIMNC-WZRKYYAXSA-N
• XLogP: 1.25
• TPSA: 435.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.67
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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 (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 52932640) is (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CCCCCCCC(=O)N1CCCC[C@@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is ZCODYHSLWWIMNC-WZRKYYAXSA-N. The full InChI is InChI=1S/C64H108N16O12/c1-10-12-13-14-18-30-51(81)79-33-20-19-28-47(79)61(91)78(9)50(37-42-24-16-15-17-25-42)59(89)73-43(26-21-31-70-63(66)67)55(85)75-46(35-39(3)4)60(90)80-34-23-29-48(80)62(92)77(8)49(36-40(5)6)58(88)74-45(38-52(82)83)57(87)72-44(27-22-32-71-64(68)69)56(86)76-53(54(65)84)41(7)11-2/h15-17,24-25,39-41,43-50,53H,10-14,18-23,26-38H2,1-9H3,(H2,65,84)(H,72,87)(H,73,89)(H,74,88)(H,75,85)(H,76,86)(H,82,83)(H4,66,67,70)(H4,68,69,71)/t41-,43+,44-,45-,46-,47+,48-,49-,50-,53-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1293.67 g/mol, XLogP of 1.25, 40 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[methyl-[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 52932640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).