1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

C23H36F2N6O4 — CID 162729828

IUPAC1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCCCN(C)C(=O)OC/C(=C(/N)c1ccc(CN2CC(C(=O)O)CC(F)(F)C2)c(CC)n1)N(C)N
InChIInChI=1S/C23H36F2N6O4/c1-5-9-29(3)22(34)35-13-19(30(4)27)20(26)18-8-7-15(17(6-2)28-18)11-31-12-16(21(32)33)10-23(24,25)14-31/h7-8,16H,5-6,9-14,26-27H2,1-4H3,(H,32,33)/b20-19-
InChIKeyNGKVHMPNTCDZNM-VXPUYCOJSA-N
MW498.58 g/mol
LogP2.10
Rot. Bonds10

About 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (PubChem CID 162729828) has the molecular formula C23H36F2N6O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
PubChem CID162729828
Molecular FormulaC23H36F2N6O4
Molecular Weight498.58 g/mol
Exact Mass498.28
IUPAC Name1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCCCN(C)C(=O)OC/C(=C(/N)c1ccc(CN2CC(C(=O)O)CC(F)(F)C2)c(CC)n1)N(C)N
InChIInChI=1S/C23H36F2N6O4/c1-5-9-29(3)22(34)35-13-19(30(4)27)20(26)18-8-7-15(17(6-2)28-18)11-31-12-16(21(32)33)10-23(24,25)14-31/h7-8,16H,5-6,9-14,26-27H2,1-4H3,(H,32,33)/b20-19-
InChIKeyNGKVHMPNTCDZNM-VXPUYCOJSA-N
XLogP2.10
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (CID 162729828) is 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is CCCN(C)C(=O)OC/C(=C(/N)c1ccc(CN2CC(C(=O)O)CC(F)(F)C2)c(CC)n1)N(C)N.
What is the InChIKey of 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The InChIKey is NGKVHMPNTCDZNM-VXPUYCOJSA-N. The full InChI is InChI=1S/C23H36F2N6O4/c1-5-9-29(3)22(34)35-13-19(30(4)27)20(26)18-8-7-15(17(6-2)28-18)11-31-12-16(21(32)33)10-23(24,25)14-31/h7-8,16H,5-6,9-14,26-27H2,1-4H3,(H,32,33)/b20-19-.
What are the key properties of 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[methyl(propyl)carbamoyl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 162729828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).