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

C63H105N13O12 — CID 52934975

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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 52934975) has the molecular formula C63H105N13O12 and a molecular weight of 1236.61 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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 52934975
• Molecular Formula: C63H105N13O12
• Molecular Weight: 1236.61 g/mol
• Exact Mass: 1235.80
• 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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCC(=O)N1CCC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=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)C1
• InChI: InChI=1S/C63H105N13O12/c1-11-13-14-15-19-28-51(77)75-30-21-25-43(37-75)55(81)69-46(35-42-23-17-16-18-24-42)58(84)70-45(32-38(3)4)57(83)72-48(33-39(5)6)61(87)76-31-22-27-49(76)62(88)74(10)50(34-40(7)8)60(86)71-47(36-52(78)79)59(85)68-44(26-20-29-67-63(65)66)56(82)73-53(54(64)80)41(9)12-2/h16-18,23-24,38-41,43-50,53H,11-15,19-22,25-37H2,1-10H3,(H2,64,80)(H,68,85)(H,69,81)(H,70,84)(H,71,86)(H,72,83)(H,73,82)(H,78,79)(H4,65,66,67)/t41-,43-,44-,45+,46-,47-,48-,49-,50-,53-/m0/s1
• InChIKey: ULBFCWDFQGUVJJ-GLHPTXBCSA-N
• XLogP: 2.75
• TPSA: 380.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.61
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid (CID 52934975) 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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid is CCCCCCCC(=O)N1CCC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=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)C1.

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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is ULBFCWDFQGUVJJ-GLHPTXBCSA-N. The full InChI is InChI=1S/C63H105N13O12/c1-11-13-14-15-19-28-51(77)75-30-21-25-43(37-75)55(81)69-46(35-42-23-17-16-18-24-42)58(84)70-45(32-38(3)4)57(83)72-48(33-39(5)6)61(87)76-31-22-27-49(76)62(88)74(10)50(34-40(7)8)60(86)71-47(36-52(78)79)59(85)68-44(26-20-29-67-63(65)66)56(82)73-53(54(64)80)41(9)12-2/h16-18,23-24,38-41,43-50,53H,11-15,19-22,25-37H2,1-10H3,(H2,64,80)(H,68,85)(H,69,81)(H,70,84)(H,71,86)(H,72,83)(H,73,82)(H,78,79)(H4,65,66,67)/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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1236.61 g/mol, XLogP of 2.75, 38 rotatable bonds, 10 hydrogen bond donors, and 12 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)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 52934975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).