4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide

C57H74N10O8S — CID 87881491

IUPAC4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)CCC(C)C)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H]4CSCN4)c3CC)c2cc1OCC
InChIInChI=1S/C30H41N5O4.C27H33N5O4S/c1-6-20-19(16-34-30(37)23(31)13-12-18(4)5)10-9-11-24(20)35-28-21-14-26(38-7-2)27(39-8-3)15-25(21)33-17-22(28)29(32)36;1-4-17-16(12-30-27(34)22-14-37-15-31-22)8-7-9-20(17)32-25-18-10-23(35-5-2)24(36-6-3)11-21(18)29-13-19(25)26(28)33/h9-11,14-15,17-18,23H,6-8,12-13,16,31H2,1-5H3,(H2,32,36)(H,33,35)(H,34,37);7-11,13,22,31H,4-6,12,14-15H2,1-3H3,(H2,28,33)(H,29,32)(H,30,34)/t23-;22-/m00/s1
InChIKeyWSRLKMSWOACXGS-UGHHBTDHSA-N
MW1059.35 g/mol
LogP8.53
Rot. Bonds25

About 4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide

4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 87881491) has the molecular formula C57H74N10O8S and a molecular weight of 1059.35 g/mol. Its IUPAC name is 4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID87881491
Molecular FormulaC57H74N10O8S
Molecular Weight1059.35 g/mol
Exact Mass1058.54
IUPAC Name4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)CCC(C)C)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H]4CSCN4)c3CC)c2cc1OCC
InChIInChI=1S/C30H41N5O4.C27H33N5O4S/c1-6-20-19(16-34-30(37)23(31)13-12-18(4)5)10-9-11-24(20)35-28-21-14-26(38-7-2)27(39-8-3)15-25(21)33-17-22(28)29(32)36;1-4-17-16(12-30-27(34)22-14-37-15-31-22)8-7-9-20(17)32-25-18-10-23(35-5-2)24(36-6-3)11-21(18)29-13-19(25)26(28)33/h9-11,14-15,17-18,23H,6-8,12-13,16,31H2,1-5H3,(H2,32,36)(H,33,35)(H,34,37);7-11,13,22,31H,4-6,12,14-15H2,1-3H3,(H2,28,33)(H,29,32)(H,30,34)/t23-;22-/m00/s1
InChIKeyWSRLKMSWOACXGS-UGHHBTDHSA-N
XLogP8.53
TPSA269.19 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001059.35
LogP ≤ 58.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide (CID 87881491) is 4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)CCC(C)C)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H]4CSCN4)c3CC)c2cc1OCC.
What is the InChIKey of 4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is WSRLKMSWOACXGS-UGHHBTDHSA-N. The full InChI is InChI=1S/C30H41N5O4.C27H33N5O4S/c1-6-20-19(16-34-30(37)23(31)13-12-18(4)5)10-9-11-24(20)35-28-21-14-26(38-7-2)27(39-8-3)15-25(21)33-17-22(28)29(32)36;1-4-17-16(12-30-27(34)22-14-37-15-31-22)8-7-9-20(17)32-25-18-10-23(35-5-2)24(36-6-3)11-21(18)29-13-19(25)26(28)33/h9-11,14-15,17-18,23H,6-8,12-13,16,31H2,1-5H3,(H2,32,36)(H,33,35)(H,34,37);7-11,13,22,31H,4-6,12,14-15H2,1-3H3,(H2,28,33)(H,29,32)(H,30,34)/t23-;22-/m00/s1.
What are the key properties of 4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide?
4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 1059.35 g/mol, XLogP of 8.53, 25 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[(2S)-2-amino-5-methylhexanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;(4R)-N-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 87881491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).