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

C20H30FN9O2 — CID 56977428

IUPAC6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide
SMILESCN(C(=O)C(C)(CCCC/N=C(/N)CF)NC(=O)[C@@H](N)Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C20H30FN9O2/c1-20(10-6-7-11-24-16(23)13-21,18(32)30(2)19-26-28-29-27-19)25-17(31)15(22)12-14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13,22H2,1-2H3,(H2,23,24)(H,25,31)(H,26,27,28,29)/t15-,20?/m0/s1
InChIKeyDWASAHLJPIGWQB-OOJLDXBWSA-N
MW447.52 g/mol
LogP0.10
Rot. Bonds12

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

6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide (PubChem CID 56977428) has the molecular formula C20H30FN9O2 and a molecular weight of 447.52 g/mol. Its IUPAC name is 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide.

Molecular Properties

Compound Name6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide
PubChem CID56977428
Molecular FormulaC20H30FN9O2
Molecular Weight447.52 g/mol
Exact Mass447.25
IUPAC Name6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide
SMILESCN(C(=O)C(C)(CCCC/N=C(/N)CF)NC(=O)[C@@H](N)Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C20H30FN9O2/c1-20(10-6-7-11-24-16(23)13-21,18(32)30(2)19-26-28-29-27-19)25-17(31)15(22)12-14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13,22H2,1-2H3,(H2,23,24)(H,25,31)(H,26,27,28,29)/t15-,20?/m0/s1
InChIKeyDWASAHLJPIGWQB-OOJLDXBWSA-N
XLogP0.10
TPSA168.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 50.10
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,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide?
The IUPAC name of 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide (CID 56977428) is 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,2-dimethyl-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,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide?
The canonical SMILES for 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide is CN(C(=O)C(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,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide?
The InChIKey is DWASAHLJPIGWQB-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H30FN9O2/c1-20(10-6-7-11-24-16(23)13-21,18(32)30(2)19-26-28-29-27-19)25-17(31)15(22)12-14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13,22H2,1-2H3,(H2,23,24)(H,25,31)(H,26,27,28,29)/t15-,20?/m0/s1.
What are the key properties of 6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide?
6-[(1-amino-2-fluoroethylidene)amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide has a molecular weight of 447.52 g/mol, XLogP of 0.10, 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,2-dimethyl-N-(2H-tetrazol-5-yl)hexanamide is sourced from PubChem (CID 56977428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).