(2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide

C24H29F6N3O3 — CID 86673299

IUPAC(2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide
SMILESCC[C@H](NC(=O)[C@H](CC(F)(F)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
InChIInChI=1S/C24H29F6N3O3/c1-2-17(19(34)22(36)31-16-9-10-16)33-21(35)18(12-23(26,27)11-13-3-4-13)32-20(24(28,29)30)14-5-7-15(25)8-6-14/h5-8,13,16-18,20,32H,2-4,9-12H2,1H3,(H,31,36)(H,33,35)/t17-,18-,20-/m0/s1
InChIKeyYPSJYZZQTARWNO-BJLQDIEVSA-N
MW521.50 g/mol
LogP3.96
Rot. Bonds13

About (2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide

(2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide (PubChem CID 86673299) has the molecular formula C24H29F6N3O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is (2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide
PubChem CID86673299
Molecular FormulaC24H29F6N3O3
Molecular Weight521.50 g/mol
Exact Mass521.21
IUPAC Name(2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide
SMILESCC[C@H](NC(=O)[C@H](CC(F)(F)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
InChIInChI=1S/C24H29F6N3O3/c1-2-17(19(34)22(36)31-16-9-10-16)33-21(35)18(12-23(26,27)11-13-3-4-13)32-20(24(28,29)30)14-5-7-15(25)8-6-14/h5-8,13,16-18,20,32H,2-4,9-12H2,1H3,(H,31,36)(H,33,35)/t17-,18-,20-/m0/s1
InChIKeyYPSJYZZQTARWNO-BJLQDIEVSA-N
XLogP3.96
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide (CID 86673299) is (2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide is CC[C@H](NC(=O)[C@H](CC(F)(F)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide?
The InChIKey is YPSJYZZQTARWNO-BJLQDIEVSA-N. The full InChI is InChI=1S/C24H29F6N3O3/c1-2-17(19(34)22(36)31-16-9-10-16)33-21(35)18(12-23(26,27)11-13-3-4-13)32-20(24(28,29)30)14-5-7-15(25)8-6-14/h5-8,13,16-18,20,32H,2-4,9-12H2,1H3,(H,31,36)(H,33,35)/t17-,18-,20-/m0/s1.
What are the key properties of (2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide?
(2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide has a molecular weight of 521.50 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyclopropyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 86673299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).