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

C62H103N13O13 — CID 52935840

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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 52935840) has the molecular formula C62H103N13O13 and a molecular weight of 1238.58 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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 52935840
• Molecular Formula: C62H103N13O13
• Molecular Weight: 1238.58 g/mol
• Exact Mass: 1237.78
• 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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCC(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[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/C62H103N13O13/c1-10-12-13-14-18-26-50(77)74-28-20-19-25-48(74)59(86)71-45(32-40-22-16-15-17-23-40)57(84)68-43(29-36(3)4)56(83)72-47(31-38(7)8)61(88)75-35-41(76)33-49(75)60(87)70-44(30-37(5)6)55(82)69-46(34-51(78)79)58(85)67-42(24-21-27-66-62(64)65)54(81)73-52(53(63)80)39(9)11-2/h15-17,22-23,36-39,41-49,52,76H,10-14,18-21,24-35H2,1-9H3,(H2,63,80)(H,67,85)(H,68,84)(H,69,82)(H,70,87)(H,71,86)(H,72,83)(H,73,81)(H,78,79)(H4,64,65,66)/t39-,41+,42-,43+,44-,45-,46-,47-,48+,49-,52-/m0/s1
• InChIKey: RCEMMPYAPWMVQZ-YENMYICCSA-N
• XLogP: 1.52
• TPSA: 409.34 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.58
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	12
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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 52935840) 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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CCCCCCCC(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is RCEMMPYAPWMVQZ-YENMYICCSA-N. The full InChI is InChI=1S/C62H103N13O13/c1-10-12-13-14-18-26-50(77)74-28-20-19-25-48(74)59(86)71-45(32-40-22-16-15-17-23-40)57(84)68-43(29-36(3)4)56(83)72-47(31-38(7)8)61(88)75-35-41(76)33-49(75)60(87)70-44(30-37(5)6)55(82)69-46(34-51(78)79)58(85)67-42(24-21-27-66-62(64)65)54(81)73-52(53(63)80)39(9)11-2/h15-17,22-23,36-39,41-49,52,76H,10-14,18-21,24-35H2,1-9H3,(H2,63,80)(H,67,85)(H,68,84)(H,69,82)(H,70,87)(H,71,86)(H,72,83)(H,73,81)(H,78,79)(H4,64,65,66)/t39-,41+,42-,43+,44-,45-,46-,47-,48+,49-,52-/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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1238.58 g/mol, XLogP of 1.52, 38 rotatable bonds, 12 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,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-1-octanoylpiperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 52935840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).