(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C40H43ClN6O6 — CID 175193387

IUPAC(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCOCc1cc(C(=O)NC2(c3nc4cc(CN5CCCC[C@H]5C(=O)O)cc(C#N)c4o3)C=CC=C(c3ccccc3Cl)C2C)ncc1CNCC(C)O
InChIInChI=1S/C40H43ClN6O6/c1-24(48)19-43-20-29-21-44-34(17-28(29)23-52-3)37(49)46-40(13-8-10-30(25(40)2)31-9-4-5-11-32(31)41)39-45-33-16-26(15-27(18-42)36(33)53-39)22-47-14-7-6-12-35(47)38(50)51/h4-5,8-11,13,15-17,21,24-25,35,43,48H,6-7,12,14,19-20,22-23H2,1-3H3,(H,46,49)(H,50,51)/t24?,25?,35-,40?/m0/s1
InChIKeyLTURHSSOICAJDS-XATNAYDUSA-N
MW739.27 g/mol
LogP5.72
Rot. Bonds13

About (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 175193387) has the molecular formula C40H43ClN6O6 and a molecular weight of 739.27 g/mol. Its IUPAC name is (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID175193387
Molecular FormulaC40H43ClN6O6
Molecular Weight739.27 g/mol
Exact Mass738.29
IUPAC Name(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCOCc1cc(C(=O)NC2(c3nc4cc(CN5CCCC[C@H]5C(=O)O)cc(C#N)c4o3)C=CC=C(c3ccccc3Cl)C2C)ncc1CNCC(C)O
InChIInChI=1S/C40H43ClN6O6/c1-24(48)19-43-20-29-21-44-34(17-28(29)23-52-3)37(49)46-40(13-8-10-30(25(40)2)31-9-4-5-11-32(31)41)39-45-33-16-26(15-27(18-42)36(33)53-39)22-47-14-7-6-12-35(47)38(50)51/h4-5,8-11,13,15-17,21,24-25,35,43,48H,6-7,12,14,19-20,22-23H2,1-3H3,(H,46,49)(H,50,51)/t24?,25?,35-,40?/m0/s1
InChIKeyLTURHSSOICAJDS-XATNAYDUSA-N
XLogP5.72
TPSA173.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.27
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[4-cyclopropyl-5-[(2-hydroxypropylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 175197556
(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 175186386
[(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate
CID 175186395
N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide
CID 175187723
N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide
CID 175189790
N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide
CID 175187334
(2S)-1-[[2-[6-chloro-5-(2-chlorophenyl)-1-[7-cyano-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]cyclohexa-2,4-dien-1-yl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 175409594
(2S)-1-[[6-[5-(2-chlorophenyl)-1-[[4-methoxy-5-[(oxetan-3-ylamino)methyl]pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
CID 175188887
2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 175273791
N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide
CID 175201294
(3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 175566967
3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid
CID 175429537

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 175193387) is (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is COCc1cc(C(=O)NC2(c3nc4cc(CN5CCCC[C@H]5C(=O)O)cc(C#N)c4o3)C=CC=C(c3ccccc3Cl)C2C)ncc1CNCC(C)O.
What is the InChIKey of (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is LTURHSSOICAJDS-XATNAYDUSA-N. The full InChI is InChI=1S/C40H43ClN6O6/c1-24(48)19-43-20-29-21-44-34(17-28(29)23-52-3)37(49)46-40(13-8-10-30(25(40)2)31-9-4-5-11-32(31)41)39-45-33-16-26(15-27(18-42)36(33)53-39)22-47-14-7-6-12-35(47)38(50)51/h4-5,8-11,13,15-17,21,24-25,35,43,48H,6-7,12,14,19-20,22-23H2,1-3H3,(H,46,49)(H,50,51)/t24?,25?,35-,40?/m0/s1.
What are the key properties of (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 739.27 g/mol, XLogP of 5.72, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-hydroxypropylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175193387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).