(2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide

C20H33FN6O — CID 67208959

IUPAC(2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide
SMILESNC(N)=NCCCC(CN1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C20H33FN6O/c21-16-8-6-15(7-9-16)13-18(22)19(28)26-17(5-4-10-25-20(23)24)14-27-11-2-1-3-12-27/h6-9,17-18H,1-5,10-14,22H2,(H,26,28)(H4,23,24,25)/t17?,18-/m1/s1
InChIKeyQNBNBZCNHHZCFZ-QRWMCTBCSA-N
MW392.52 g/mol
LogP0.72
Rot. Bonds10

About (2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide

(2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide (PubChem CID 67208959) has the molecular formula C20H33FN6O and a molecular weight of 392.52 g/mol. Its IUPAC name is (2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide
PubChem CID67208959
Molecular FormulaC20H33FN6O
Molecular Weight392.52 g/mol
Exact Mass392.27
IUPAC Name(2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide
SMILESNC(N)=NCCCC(CN1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIInChI=1S/C20H33FN6O/c21-16-8-6-15(7-9-16)13-18(22)19(28)26-17(5-4-10-25-20(23)24)14-27-11-2-1-3-12-27/h6-9,17-18H,1-5,10-14,22H2,(H,26,28)(H4,23,24,25)/t17?,18-/m1/s1
InChIKeyQNBNBZCNHHZCFZ-QRWMCTBCSA-N
XLogP0.72
TPSA122.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 50.72
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 (2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide (CID 67208959) is (2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide is NC(N)=NCCCC(CN1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1.
What is the InChIKey of (2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide?
The InChIKey is QNBNBZCNHHZCFZ-QRWMCTBCSA-N. The full InChI is InChI=1S/C20H33FN6O/c21-16-8-6-15(7-9-16)13-18(22)19(28)26-17(5-4-10-25-20(23)24)14-27-11-2-1-3-12-27/h6-9,17-18H,1-5,10-14,22H2,(H,26,28)(H4,23,24,25)/t17?,18-/m1/s1.
What are the key properties of (2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide?
(2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide has a molecular weight of 392.52 g/mol, XLogP of 0.72, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 67208959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).