(2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C26H35FN4O3S — CID 146232408

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)C2=CC=C(F)CC2)cs1)C1CCCCC1
InChIInChI=1S/C26H35FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10,12,15-17,21-22,28H,3-9,11,13-14H2,1-2H3,(H,30,33)/t16-,21?,22-/m0/s1
InChIKeyUXFQWFAMMPKUQE-URJRECBDSA-N
MW502.66 g/mol
LogP4.24
Rot. Bonds8

About (2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 146232408) has the molecular formula C26H35FN4O3S and a molecular weight of 502.66 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID146232408
Molecular FormulaC26H35FN4O3S
Molecular Weight502.66 g/mol
Exact Mass502.24
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)C2=CC=C(F)CC2)cs1)C1CCCCC1
InChIInChI=1S/C26H35FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10,12,15-17,21-22,28H,3-9,11,13-14H2,1-2H3,(H,30,33)/t16-,21?,22-/m0/s1
InChIKeyUXFQWFAMMPKUQE-URJRECBDSA-N
XLogP4.24
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 146232408) is (2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)C2=CC=C(F)CC2)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is UXFQWFAMMPKUQE-URJRECBDSA-N. The full InChI is InChI=1S/C26H35FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10,12,15-17,21-22,28H,3-9,11,13-14H2,1-2H3,(H,30,33)/t16-,21?,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 502.66 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorocyclohexa-1,3-diene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 146232408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).