(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide

C44H73F3N14O9 — CID 58895775

About (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide (PubChem CID 58895775) has the molecular formula C44H73F3N14O9 and a molecular weight of 999.15 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide
• PubChem CID: 58895775
• Molecular Formula: C44H73F3N14O9
• Molecular Weight: 999.15 g/mol
• Exact Mass: 998.56
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide
• SMILES: CC(C)C[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(N)=O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C44H73F3N14O9/c1-22(2)20-24(5)36(65)59-33(23(3)4)39(68)60-34(25(6)62)40(69)56-28(10-8-18-54-42(50)51)37(66)57-29(16-17-32(48)63)41(70)61(7)31(11-9-19-55-43(52)53)38(67)58-30(35(49)64)21-26-12-14-27(15-13-26)44(45,46)47/h12-15,22-25,28-31,33-34,62H,8-11,16-21H2,1-7H3,(H2,48,63)(H2,49,64)(H,56,69)(H,57,66)(H,58,67)(H,59,65)(H,60,68)(H4,50,51,54)(H4,52,53,55)/t24-,25+,28-,29-,30-,31-,33-,34-/m0/s1
• InChIKey: QPDCXRZCCZNCFR-CEVGSMSSSA-N
• XLogP: -1.92
• TPSA: 401.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.15
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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 (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide (CID 58895775) is (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide is CC(C)C[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(N)=O)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

The InChIKey is QPDCXRZCCZNCFR-CEVGSMSSSA-N. The full InChI is InChI=1S/C44H73F3N14O9/c1-22(2)20-24(5)36(65)59-33(23(3)4)39(68)60-34(25(6)62)40(69)56-28(10-8-18-54-42(50)51)37(66)57-29(16-17-32(48)63)41(70)61(7)31(11-9-19-55-43(52)53)38(67)58-30(35(49)64)21-26-12-14-27(15-13-26)44(45,46)47/h12-15,22-25,28-31,33-34,62H,8-11,16-21H2,1-7H3,(H2,48,63)(H2,49,64)(H,56,69)(H,57,66)(H,58,67)(H,59,65)(H,60,68)(H4,50,51,54)(H4,52,53,55)/t24-,25+,28-,29-,30-,31-,33-,34-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide has a molecular weight of 999.15 g/mol, XLogP of -1.92, 30 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-N-methylpentanediamide is sourced from PubChem (CID 58895775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).