6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide

C19H28FN9O2 — CID 57305013

IUPAC6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide
SMILESCN(C(=O)C(CCCC/N=C(/N)CF)NC(=O)[C@@H](N)Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C19H28FN9O2/c1-29(19-25-27-28-26-19)18(31)15(9-5-6-10-23-16(22)12-20)24-17(30)14(21)11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12,21H2,1H3,(H2,22,23)(H,24,30)(H,25,26,27,28)/t14-,15?/m0/s1
InChIKeyZYEHTRASLBNLBQ-MLCCFXAWSA-N
MW433.49 g/mol
LogP-0.29
Rot. Bonds12

About 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide

6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide (PubChem CID 57305013) has the molecular formula C19H28FN9O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide.

Molecular Properties

Compound Name6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide
PubChem CID57305013
Molecular FormulaC19H28FN9O2
Molecular Weight433.49 g/mol
Exact Mass433.23
IUPAC Name6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide
SMILESCN(C(=O)C(CCCC/N=C(/N)CF)NC(=O)[C@@H](N)Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C19H28FN9O2/c1-29(19-25-27-28-26-19)18(31)15(9-5-6-10-23-16(22)12-20)24-17(30)14(21)11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12,21H2,1H3,(H2,22,23)(H,24,30)(H,25,26,27,28)/t14-,15?/m0/s1
InChIKeyZYEHTRASLBNLBQ-MLCCFXAWSA-N
XLogP-0.29
TPSA168.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide?
The IUPAC name of 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide (CID 57305013) is 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide.
What is the SMILES notation for 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide?
The canonical SMILES for 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide is CN(C(=O)C(CCCC/N=C(/N)CF)NC(=O)[C@@H](N)Cc1ccccc1)c1nn[nH]n1.
What is the InChIKey of 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide?
The InChIKey is ZYEHTRASLBNLBQ-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H28FN9O2/c1-29(19-25-27-28-26-19)18(31)15(9-5-6-10-23-16(22)12-20)24-17(30)14(21)11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12,21H2,1H3,(H2,22,23)(H,24,30)(H,25,26,27,28)/t14-,15?/m0/s1.
What are the key properties of 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide?
6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide has a molecular weight of 433.49 g/mol, XLogP of -0.29, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-methyl-N-(2H-tetrazol-5-yl)hexanamide is sourced from PubChem (CID 57305013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).