(2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid

C37H38N4O4S — CID 54496251

IUPAC(2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid
SMILESCC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)C1
InChIInChI=1S/C37H38N4O4S/c1-27-23-28-13-11-22-34(35(28)38-24-27)46(44,45)40-33(36(42)43)21-12-20-32-25-41(26-39-32)37(29-14-5-2-6-15-29,30-16-7-3-8-17-30)31-18-9-4-10-19-31/h2-11,13-19,22,25-27,33,38,40H,12,20-21,23-24H2,1H3,(H,42,43)/t27?,33-/m0/s1
InChIKeyXZHZPKUTQFGEMJ-UWPPNVRMSA-N
MW634.80 g/mol
LogP6.08
Rot. Bonds12

About (2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid

(2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid (PubChem CID 54496251) has the molecular formula C37H38N4O4S and a molecular weight of 634.80 g/mol. Its IUPAC name is (2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid
PubChem CID54496251
Molecular FormulaC37H38N4O4S
Molecular Weight634.80 g/mol
Exact Mass634.26
IUPAC Name(2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid
SMILESCC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)C1
InChIInChI=1S/C37H38N4O4S/c1-27-23-28-13-11-22-34(35(28)38-24-27)46(44,45)40-33(36(42)43)21-12-20-32-25-41(26-39-32)37(29-14-5-2-6-15-29,30-16-7-3-8-17-30)31-18-9-4-10-19-31/h2-11,13-19,22,25-27,33,38,40H,12,20-21,23-24H2,1H3,(H,42,43)/t27?,33-/m0/s1
InChIKeyXZHZPKUTQFGEMJ-UWPPNVRMSA-N
XLogP6.08
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid?
The IUPAC name of (2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid (CID 54496251) is (2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid?
The canonical SMILES for (2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid is CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)C1.
What is the InChIKey of (2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid?
The InChIKey is XZHZPKUTQFGEMJ-UWPPNVRMSA-N. The full InChI is InChI=1S/C37H38N4O4S/c1-27-23-28-13-11-22-34(35(28)38-24-27)46(44,45)40-33(36(42)43)21-12-20-32-25-41(26-39-32)37(29-14-5-2-6-15-29,30-16-7-3-8-17-30)31-18-9-4-10-19-31/h2-11,13-19,22,25-27,33,38,40H,12,20-21,23-24H2,1H3,(H,42,43)/t27?,33-/m0/s1.
What are the key properties of (2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid?
(2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid has a molecular weight of 634.80 g/mol, XLogP of 6.08, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-(1-tritylimidazol-4-yl)pentanoic acid is sourced from PubChem (CID 54496251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).