(2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C20H26F4N4O4S2 — CID 6420189

IUPAC(2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESNC(S)C1(NC(=O)[C@H](CS(=O)(=O)C[C@@H]2CCC(=O)N2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C20H26F4N4O4S2/c21-12-3-1-11(2-4-12)16(20(22,23)24)27-14(17(30)28-19(7-8-19)18(25)33)10-34(31,32)9-13-5-6-15(29)26-13/h1-4,13-14,16,18,27,33H,5-10,25H2,(H,26,29)(H,28,30)/t13-,14-,16-,18?/m0/s1
InChIKeyXACMXOULECGOTD-RRRDGVCKSA-N
MW526.58 g/mol
LogP0.94
Rot. Bonds10

About (2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

(2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 6420189) has the molecular formula C20H26F4N4O4S2 and a molecular weight of 526.58 g/mol. Its IUPAC name is (2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID6420189
Molecular FormulaC20H26F4N4O4S2
Molecular Weight526.58 g/mol
Exact Mass526.13
IUPAC Name(2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESNC(S)C1(NC(=O)[C@H](CS(=O)(=O)C[C@@H]2CCC(=O)N2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C20H26F4N4O4S2/c21-12-3-1-11(2-4-12)16(20(22,23)24)27-14(17(30)28-19(7-8-19)18(25)33)10-34(31,32)9-13-5-6-15(29)26-13/h1-4,13-14,16,18,27,33H,5-10,25H2,(H,26,29)(H,28,30)/t13-,14-,16-,18?/m0/s1
InChIKeyXACMXOULECGOTD-RRRDGVCKSA-N
XLogP0.94
TPSA130.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Vby-825
CID 70945511
Trifluoroethylamine inhibitor, 12
CID 11351327
Trifluoroethylamine inhibitor, 11
CID 11453155
Trifluoroethylamine inhibitor, 10
CID 11857300
Trifluoroethylamine inhibitor, 6
CID 23626706
Trifluoroethylamine inhibitor, 13
CID 23648284
Trifluoroethylamine inhibitor, 14
CID 23648285
Trifluoroethylamine inhibitor, 15
CID 23648286
Trifluoroethylamine inhibitor, 7
CID 23648281
Trifluoroethylamine inhibitor, 8
CID 23648282
Trifluoroethylamine inhibitor, 9
CID 23648283
(2R)-N-(1-cyanocyclopropyl)-3-[(2,6-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11857302

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of (2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 6420189) is (2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is NC(S)C1(NC(=O)[C@H](CS(=O)(=O)C[C@@H]2CCC(=O)N2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is XACMXOULECGOTD-RRRDGVCKSA-N. The full InChI is InChI=1S/C20H26F4N4O4S2/c21-12-3-1-11(2-4-12)16(20(22,23)24)27-14(17(30)28-19(7-8-19)18(25)33)10-34(31,32)9-13-5-6-15(29)26-13/h1-4,13-14,16,18,27,33H,5-10,25H2,(H,26,29)(H,28,30)/t13-,14-,16-,18?/m0/s1.
What are the key properties of (2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
(2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 526.58 g/mol, XLogP of 0.94, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 6420189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).