N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide

C18H26F5N3O5S — CID 87380362

IUPACN-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide
SMILESCCC(NC(=O)[C@@H](CS(=O)(=O)CC1CC1)NCC(F)(F)C(F)(F)F)C(=O)C(=O)NC1CC1
InChIInChI=1S/C18H26F5N3O5S/c1-2-12(14(27)16(29)25-11-5-6-11)26-15(28)13(8-32(30,31)7-10-3-4-10)24-9-17(19,20)18(21,22)23/h10-13,24H,2-9H2,1H3,(H,25,29)(H,26,28)/t12?,13-/m1/s1
InChIKeySTUMYUAFPTUZMD-ZGTCLIOFSA-N
MW491.48 g/mol
LogP0.71
Rot. Bonds13

About N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide

N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide (PubChem CID 87380362) has the molecular formula C18H26F5N3O5S and a molecular weight of 491.48 g/mol. Its IUPAC name is N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide
PubChem CID87380362
Molecular FormulaC18H26F5N3O5S
Molecular Weight491.48 g/mol
Exact Mass491.15
IUPAC NameN-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide
SMILESCCC(NC(=O)[C@@H](CS(=O)(=O)CC1CC1)NCC(F)(F)C(F)(F)F)C(=O)C(=O)NC1CC1
InChIInChI=1S/C18H26F5N3O5S/c1-2-12(14(27)16(29)25-11-5-6-11)26-15(28)13(8-32(30,31)7-10-3-4-10)24-9-17(19,20)18(21,22)23/h10-13,24H,2-9H2,1H3,(H,25,29)(H,26,28)/t12?,13-/m1/s1
InChIKeySTUMYUAFPTUZMD-ZGTCLIOFSA-N
XLogP0.71
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 50.71
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-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide?
The IUPAC name of N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide (CID 87380362) is N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide.
What is the SMILES notation for N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide?
The canonical SMILES for N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide is CCC(NC(=O)[C@@H](CS(=O)(=O)CC1CC1)NCC(F)(F)C(F)(F)F)C(=O)C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide?
The InChIKey is STUMYUAFPTUZMD-ZGTCLIOFSA-N. The full InChI is InChI=1S/C18H26F5N3O5S/c1-2-12(14(27)16(29)25-11-5-6-11)26-15(28)13(8-32(30,31)7-10-3-4-10)24-9-17(19,20)18(21,22)23/h10-13,24H,2-9H2,1H3,(H,25,29)(H,26,28)/t12?,13-/m1/s1.
What are the key properties of N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide?
N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide has a molecular weight of 491.48 g/mol, XLogP of 0.71, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide is sourced from PubChem (CID 87380362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).