(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid

C26H33F3N4O7S2 — CID 11399466

IUPAC(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NS(=O)(=O)c2cc(F)c(F)c(F)c2)C(=O)O)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C26H33F3N4O7S2/c1-13-14(2)23(15(3)17-8-9-26(4,5)40-22(13)17)42(38,39)33-25(30)31-10-6-7-20(24(34)35)32-41(36,37)16-11-18(27)21(29)19(28)12-16/h11-12,20,32H,6-10H2,1-5H3,(H,34,35)(H3,30,31,33)/t20-/m1/s1
InChIKeyOMFFFWUDFSHCTE-HXUWFJFHSA-N
MW634.70 g/mol
LogP2.94
Rot. Bonds10

About (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid

(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid (PubChem CID 11399466) has the molecular formula C26H33F3N4O7S2 and a molecular weight of 634.70 g/mol. Its IUPAC name is (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid
PubChem CID11399466
Molecular FormulaC26H33F3N4O7S2
Molecular Weight634.70 g/mol
Exact Mass634.17
IUPAC Name(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NS(=O)(=O)c2cc(F)c(F)c(F)c2)C(=O)O)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C26H33F3N4O7S2/c1-13-14(2)23(15(3)17-8-9-26(4,5)40-22(13)17)42(38,39)33-25(30)31-10-6-7-20(24(34)35)32-41(36,37)16-11-18(27)21(29)19(28)12-16/h11-12,20,32H,6-10H2,1-5H3,(H,34,35)(H3,30,31,33)/t20-/m1/s1
InChIKeyOMFFFWUDFSHCTE-HXUWFJFHSA-N
XLogP2.94
TPSA177.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.70
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid (CID 11399466) is (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NS(=O)(=O)c2cc(F)c(F)c(F)c2)C(=O)O)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid?
The InChIKey is OMFFFWUDFSHCTE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33F3N4O7S2/c1-13-14(2)23(15(3)17-8-9-26(4,5)40-22(13)17)42(38,39)33-25(30)31-10-6-7-20(24(34)35)32-41(36,37)16-11-18(27)21(29)19(28)12-16/h11-12,20,32H,6-10H2,1-5H3,(H,34,35)(H3,30,31,33)/t20-/m1/s1.
What are the key properties of (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid?
(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid has a molecular weight of 634.70 g/mol, XLogP of 2.94, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(3,4,5-trifluorophenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 11399466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).