(2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C23H25Cl2N3O5 — CID 18652975

IUPAC(2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(C(=O)N[C@@H]2C[C@@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)c1
InChIInChI=1S/C23H25Cl2N3O5/c1-23(2,3)33-22(32)26-11-12-5-4-6-13(7-12)20(29)28-17-10-18(21(30)31)27-16-9-14(24)8-15(25)19(16)17/h4-9,17-18,27H,10-11H2,1-3H3,(H,26,32)(H,28,29)(H,30,31)/t17-,18+/m1/s1
InChIKeyKOKLPAVKMVBIHQ-MSOLQXFVSA-N
MW494.38 g/mol
LogP4.76
Rot. Bonds5

About (2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

(2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 18652975) has the molecular formula C23H25Cl2N3O5 and a molecular weight of 494.38 g/mol. Its IUPAC name is (2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID18652975
Molecular FormulaC23H25Cl2N3O5
Molecular Weight494.38 g/mol
Exact Mass493.12
IUPAC Name(2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(C(=O)N[C@@H]2C[C@@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)c1
InChIInChI=1S/C23H25Cl2N3O5/c1-23(2,3)33-22(32)26-11-12-5-4-6-13(7-12)20(29)28-17-10-18(21(30)31)27-16-9-14(24)8-15(25)19(16)17/h4-9,17-18,27H,10-11H2,1-3H3,(H,26,32)(H,28,29)(H,30,31)/t17-,18+/m1/s1
InChIKeyKOKLPAVKMVBIHQ-MSOLQXFVSA-N
XLogP4.76
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 67690889
(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54157557
5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747629
methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 15168541
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690723
5,7-dichloro-4-[(2-naphthalen-2-ylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747541
2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 19747485
5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747444
(2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 67691045
(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690698
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate
CID 66616567

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 18652975) is (2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is CC(C)(C)OC(=O)NCc1cccc(C(=O)N[C@@H]2C[C@@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)c1.
What is the InChIKey of (2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is KOKLPAVKMVBIHQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H25Cl2N3O5/c1-23(2,3)33-22(32)26-11-12-5-4-6-13(7-12)20(29)28-17-10-18(21(30)31)27-16-9-14(24)8-15(25)19(16)17/h4-9,17-18,27H,10-11H2,1-3H3,(H,26,32)(H,28,29)(H,30,31)/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 494.38 g/mol, XLogP of 4.76, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 18652975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).