(2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid

C33H44N6O8S2 — CID 87998850

IUPAC(2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NS(=O)(=O)c2cccc3cc(C)cnc23)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)c(C)c1C
InChIInChI=1S/C33H44N6O8S2/c1-19-12-14-39(26(16-19)32(41)42)31(40)25(37-48(43,44)28-11-7-9-24-15-20(2)18-36-29(24)28)10-8-13-35-33(34)38-49(45,46)30-21(3)17-27(47-6)22(4)23(30)5/h7,9,11,15,17-19,25-26,37H,8,10,12-14,16H2,1-6H3,(H,41,42)(H3,34,35,38)/t19-,25+,26-/m1/s1
InChIKeyYUXGMPZOYHDOBC-JSRBVGTNSA-N
MW716.88 g/mol
LogP2.91
Rot. Bonds12

About (2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid

(2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 87998850) has the molecular formula C33H44N6O8S2 and a molecular weight of 716.88 g/mol. Its IUPAC name is (2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID87998850
Molecular FormulaC33H44N6O8S2
Molecular Weight716.88 g/mol
Exact Mass716.27
IUPAC Name(2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NS(=O)(=O)c2cccc3cc(C)cnc23)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)c(C)c1C
InChIInChI=1S/C33H44N6O8S2/c1-19-12-14-39(26(16-19)32(41)42)31(40)25(37-48(43,44)28-11-7-9-24-15-20(2)18-36-29(24)28)10-8-13-35-33(34)38-49(45,46)30-21(3)17-27(47-6)22(4)23(30)5/h7,9,11,15,17-19,25-26,37H,8,10,12-14,16H2,1-6H3,(H,41,42)(H3,34,35,38)/t19-,25+,26-/m1/s1
InChIKeyYUXGMPZOYHDOBC-JSRBVGTNSA-N
XLogP2.91
TPSA210.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.88
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid (CID 87998850) is (2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NS(=O)(=O)c2cccc3cc(C)cnc23)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)c(C)c1C.
What is the InChIKey of (2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is YUXGMPZOYHDOBC-JSRBVGTNSA-N. The full InChI is InChI=1S/C33H44N6O8S2/c1-19-12-14-39(26(16-19)32(41)42)31(40)25(37-48(43,44)28-11-7-9-24-15-20(2)18-36-29(24)28)10-8-13-35-33(34)38-49(45,46)30-21(3)17-27(47-6)22(4)23(30)5/h7,9,11,15,17-19,25-26,37H,8,10,12-14,16H2,1-6H3,(H,41,42)(H3,34,35,38)/t19-,25+,26-/m1/s1.
What are the key properties of (2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
(2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 716.88 g/mol, XLogP of 2.91, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 87998850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).