(2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide

C27H35F2N5O3 — CID 163973654

IUPAC(2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CCC1CC1)C1=NCC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C27H35F2N5O3/c1-16-5-3-4-12-34(16)25(36)14-22(32-24(35)11-8-18-6-7-18)27(37)31-17(2)26-30-15-23(33-26)20-10-9-19(28)13-21(20)29/h9-10,13,16-18,22H,3-8,11-12,14-15H2,1-2H3,(H,31,37)(H,32,35)/t16-,17-,22-/m0/s1
InChIKeySSEZJTWVVHKBKJ-HOIFWPIMSA-N
MW515.61 g/mol
LogP3.14
Rot. Bonds10

About (2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide

(2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide (PubChem CID 163973654) has the molecular formula C27H35F2N5O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
PubChem CID163973654
Molecular FormulaC27H35F2N5O3
Molecular Weight515.61 g/mol
Exact Mass515.27
IUPAC Name(2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CCC1CC1)C1=NCC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C27H35F2N5O3/c1-16-5-3-4-12-34(16)25(36)14-22(32-24(35)11-8-18-6-7-18)27(37)31-17(2)26-30-15-23(33-26)20-10-9-19(28)13-21(20)29/h9-10,13,16-18,22H,3-8,11-12,14-15H2,1-2H3,(H,31,37)(H,32,35)/t16-,17-,22-/m0/s1
InChIKeySSEZJTWVVHKBKJ-HOIFWPIMSA-N
XLogP3.14
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?
The IUPAC name of (2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide (CID 163973654) is (2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for (2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?
The canonical SMILES for (2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CCC1CC1)C1=NCC(c2ccc(F)cc2F)=N1.
What is the InChIKey of (2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?
The InChIKey is SSEZJTWVVHKBKJ-HOIFWPIMSA-N. The full InChI is InChI=1S/C27H35F2N5O3/c1-16-5-3-4-12-34(16)25(36)14-22(32-24(35)11-8-18-6-7-18)27(37)31-17(2)26-30-15-23(33-26)20-10-9-19(28)13-21(20)29/h9-10,13,16-18,22H,3-8,11-12,14-15H2,1-2H3,(H,31,37)(H,32,35)/t16-,17-,22-/m0/s1.
What are the key properties of (2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide?
(2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide has a molecular weight of 515.61 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 163973654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).