N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide

C19H26F7N3O5S — CID 73153878

IUPACN-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide
SMILESCCC(NC(=O)C(CS(=O)(=O)CC1CC1)NCC(F)(F)C(F)(F)C(F)(F)F)C(=O)C(=O)NC1CC1
InChIInChI=1S/C19H26F7N3O5S/c1-2-12(14(30)16(32)28-11-5-6-11)29-15(31)13(8-35(33,34)7-10-3-4-10)27-9-17(20,21)18(22,23)19(24,25)26/h10-13,27H,2-9H2,1H3,(H,28,32)(H,29,31)
InChIKeyCXZDLQQSEJZBLU-UHFFFAOYSA-N
MW541.49 g/mol
LogP1.34
Rot. Bonds14

About N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide

N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide (PubChem CID 73153878) has the molecular formula C19H26F7N3O5S and a molecular weight of 541.49 g/mol. Its IUPAC name is N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide
PubChem CID73153878
Molecular FormulaC19H26F7N3O5S
Molecular Weight541.49 g/mol
Exact Mass541.15
IUPAC NameN-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide
SMILESCCC(NC(=O)C(CS(=O)(=O)CC1CC1)NCC(F)(F)C(F)(F)C(F)(F)F)C(=O)C(=O)NC1CC1
InChIInChI=1S/C19H26F7N3O5S/c1-2-12(14(30)16(32)28-11-5-6-11)29-15(31)13(8-35(33,34)7-10-3-4-10)27-9-17(20,21)18(22,23)19(24,25)26/h10-13,27H,2-9H2,1H3,(H,28,32)(H,29,31)
InChIKeyCXZDLQQSEJZBLU-UHFFFAOYSA-N
XLogP1.34
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide?
The IUPAC name of N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide (CID 73153878) is N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide.
What is the SMILES notation for N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide?
The canonical SMILES for N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide is CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NCC(F)(F)C(F)(F)C(F)(F)F)C(=O)C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide?
The InChIKey is CXZDLQQSEJZBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F7N3O5S/c1-2-12(14(30)16(32)28-11-5-6-11)29-15(31)13(8-35(33,34)7-10-3-4-10)27-9-17(20,21)18(22,23)19(24,25)26/h10-13,27H,2-9H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide?
N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide has a molecular weight of 541.49 g/mol, XLogP of 1.34, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide is sourced from PubChem (CID 73153878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).