(2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide

C27H30F3N3O5S2 — CID 71592877

IUPAC(2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C27H30F3N3O5S2/c1-17(31-18(2)34)27(36)32-24(11-10-19-7-4-3-5-8-19)25(35)16-33(15-20-9-6-12-39-20)40(37,38)26-14-22(29)21(28)13-23(26)30/h3-9,12-14,17,24-25,35H,10-11,15-16H2,1-2H3,(H,31,34)(H,32,36)/t17-,24-,25+/m0/s1
InChIKeyUHGNCYOOWHSTSA-WGXRPPGPSA-N
MW597.68 g/mol
LogP3.36
Rot. Bonds13

About (2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide

(2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide (PubChem CID 71592877) has the molecular formula C27H30F3N3O5S2 and a molecular weight of 597.68 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide
PubChem CID71592877
Molecular FormulaC27H30F3N3O5S2
Molecular Weight597.68 g/mol
Exact Mass597.16
IUPAC Name(2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C27H30F3N3O5S2/c1-17(31-18(2)34)27(36)32-24(11-10-19-7-4-3-5-8-19)25(35)16-33(15-20-9-6-12-39-20)40(37,38)26-14-22(29)21(28)13-23(26)30/h3-9,12-14,17,24-25,35H,10-11,15-16H2,1-2H3,(H,31,34)(H,32,36)/t17-,24-,25+/m0/s1
InChIKeyUHGNCYOOWHSTSA-WGXRPPGPSA-N
XLogP3.36
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.68
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide (CID 71592877) is (2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of (2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide?
The InChIKey is UHGNCYOOWHSTSA-WGXRPPGPSA-N. The full InChI is InChI=1S/C27H30F3N3O5S2/c1-17(31-18(2)34)27(36)32-24(11-10-19-7-4-3-5-8-19)25(35)16-33(15-20-9-6-12-39-20)40(37,38)26-14-22(29)21(28)13-23(26)30/h3-9,12-14,17,24-25,35H,10-11,15-16H2,1-2H3,(H,31,34)(H,32,36)/t17-,24-,25+/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide?
(2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide has a molecular weight of 597.68 g/mol, XLogP of 3.36, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2R,3S)-2-hydroxy-5-phenyl-1-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]pentan-3-yl]propanamide is sourced from PubChem (CID 71592877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).