(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-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

C43H73FN14O9 — CID 58895784

About (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-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-3-(4-fluorophenyl)-1-oxopropan-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 58895784) has the molecular formula C43H73FN14O9 and a molecular weight of 949.14 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-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-3-(4-fluorophenyl)-1-oxopropan-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: 58895784
• Molecular Formula: C43H73FN14O9
• Molecular Weight: 949.14 g/mol
• Exact Mass: 948.57
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-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(F)cc1)C(N)=O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C43H73FN14O9/c1-22(2)20-24(5)36(62)56-33(23(3)4)39(65)57-34(25(6)59)40(66)53-28(10-8-18-51-42(47)48)37(63)54-29(16-17-32(45)60)41(67)58(7)31(11-9-19-52-43(49)50)38(64)55-30(35(46)61)21-26-12-14-27(44)15-13-26/h12-15,22-25,28-31,33-34,59H,8-11,16-21H2,1-7H3,(H2,45,60)(H2,46,61)(H,53,66)(H,54,63)(H,55,64)(H,56,62)(H,57,65)(H4,47,48,51)(H4,49,50,52)/t24-,25+,28-,29-,30-,31-,33-,34-/m0/s1
• InChIKey: NFPAMPOZTRCFHG-CEVGSMSSSA-N
• XLogP: -2.80
• TPSA: 401.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.14
LogP ≤ 5	-2.80
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-3-(4-fluorophenyl)-1-oxopropan-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-3-(4-fluorophenyl)-1-oxopropan-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 58895784) is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-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-3-(4-fluorophenyl)-1-oxopropan-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-3-(4-fluorophenyl)-1-oxopropan-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(F)cc1)C(N)=O)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-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 NFPAMPOZTRCFHG-CEVGSMSSSA-N. The full InChI is InChI=1S/C43H73FN14O9/c1-22(2)20-24(5)36(62)56-33(23(3)4)39(65)57-34(25(6)59)40(66)53-28(10-8-18-51-42(47)48)37(63)54-29(16-17-32(45)60)41(67)58(7)31(11-9-19-52-43(49)50)38(64)55-30(35(46)61)21-26-12-14-27(44)15-13-26/h12-15,22-25,28-31,33-34,59H,8-11,16-21H2,1-7H3,(H2,45,60)(H2,46,61)(H,53,66)(H,54,63)(H,55,64)(H,56,62)(H,57,65)(H4,47,48,51)(H4,49,50,52)/t24-,25+,28-,29-,30-,31-,33-,34-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-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-3-(4-fluorophenyl)-1-oxopropan-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 949.14 g/mol, XLogP of -2.80, 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-3-(4-fluorophenyl)-1-oxopropan-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 58895784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).