(2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide

C23H29F2N5O2 — CID 59906443

IUPAC(2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide
SMILESC/C(N)=N\CCC[C@H](NC(=O)[C@@H](N)Cc1ccc(F)c(F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H29F2N5O2/c1-15(26)28-11-5-8-21(23(32)29-14-16-6-3-2-4-7-16)30-22(31)20(27)13-17-9-10-18(24)19(25)12-17/h2-4,6-7,9-10,12,20-21H,5,8,11,13-14,27H2,1H3,(H2,26,28)(H,29,32)(H,30,31)/t20-,21-/m0/s1
InChIKeyCVAZJSRLHMHEAZ-SFTDATJTSA-N
MW445.51 g/mol
LogP1.79
Rot. Bonds11

About (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide

(2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide (PubChem CID 59906443) has the molecular formula C23H29F2N5O2 and a molecular weight of 445.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide
PubChem CID59906443
Molecular FormulaC23H29F2N5O2
Molecular Weight445.51 g/mol
Exact Mass445.23
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide
SMILESC/C(N)=N\CCC[C@H](NC(=O)[C@@H](N)Cc1ccc(F)c(F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H29F2N5O2/c1-15(26)28-11-5-8-21(23(32)29-14-16-6-3-2-4-7-16)30-22(31)20(27)13-17-9-10-18(24)19(25)12-17/h2-4,6-7,9-10,12,20-21H,5,8,11,13-14,27H2,1H3,(H2,26,28)(H,29,32)(H,30,31)/t20-,21-/m0/s1
InChIKeyCVAZJSRLHMHEAZ-SFTDATJTSA-N
XLogP1.79
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide (CID 59906443) is (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide is C/C(N)=N\CCC[C@H](NC(=O)[C@@H](N)Cc1ccc(F)c(F)c1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide?
The InChIKey is CVAZJSRLHMHEAZ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H29F2N5O2/c1-15(26)28-11-5-8-21(23(32)29-14-16-6-3-2-4-7-16)30-22(31)20(27)13-17-9-10-18(24)19(25)12-17/h2-4,6-7,9-10,12,20-21H,5,8,11,13-14,27H2,1H3,(H2,26,28)(H,29,32)(H,30,31)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide?
(2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide has a molecular weight of 445.51 g/mol, XLogP of 1.79, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]amino]-5-(1-aminoethylideneamino)-N-benzylpentanamide is sourced from PubChem (CID 59906443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).