methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride

C31H41Cl3N4O4 — CID 23641438

IUPACmethyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CN1C1CCCCC1.Cl.Cl
InChIInChI=1S/C31H39ClN4O4.2ClH/c1-40-31(39)28-17-24(19-36(28)25-9-3-2-4-10-25)34-30(38)27(15-20-11-13-23(32)14-12-20)35-29(37)26-16-21-7-5-6-8-22(21)18-33-26;;/h5-8,11-14,24-28,33H,2-4,9-10,15-19H2,1H3,(H,34,38)(H,35,37);2*1H/t24-,26+,27+,28-;;/m0../s1
InChIKeyFXTOXCVHMDKMMM-VGJBWFEGSA-N
MW640.05 g/mol
LogP3.99
Rot. Bonds8

About methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride

methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride (PubChem CID 23641438) has the molecular formula C31H41Cl3N4O4 and a molecular weight of 640.05 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride
PubChem CID23641438
Molecular FormulaC31H41Cl3N4O4
Molecular Weight640.05 g/mol
Exact Mass638.22
IUPAC Namemethyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CN1C1CCCCC1.Cl.Cl
InChIInChI=1S/C31H39ClN4O4.2ClH/c1-40-31(39)28-17-24(19-36(28)25-9-3-2-4-10-25)34-30(38)27(15-20-11-13-23(32)14-12-20)35-29(37)26-16-21-7-5-6-8-22(21)18-33-26;;/h5-8,11-14,24-28,33H,2-4,9-10,15-19H2,1H3,(H,34,38)(H,35,37);2*1H/t24-,26+,27+,28-;;/m0../s1
InChIKeyFXTOXCVHMDKMMM-VGJBWFEGSA-N
XLogP3.99
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.05
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride with MolForge

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Related Compounds

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[[(3S,5S)-1-cyclohexyl-5-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 23641441
methyl 3-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate;hydrochloride
CID 119290984
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11433244
(3S)-N-[(2R)-1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44668197
(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7633446
N-[3-(4-chlorophenyl)-1-[4-(1-cyclopentylethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-ethyl-N-methylethanamine
CID 142156931
(3S)-N-[(2S)-1-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 56673789
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786575
N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 22949144
(3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667214
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 59875577
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 59875578

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride?
The IUPAC name of methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride (CID 23641438) is methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride.
What is the SMILES notation for methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride?
The canonical SMILES for methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride is COC(=O)[C@@H]1C[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CN1C1CCCCC1.Cl.Cl.
What is the InChIKey of methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride?
The InChIKey is FXTOXCVHMDKMMM-VGJBWFEGSA-N. The full InChI is InChI=1S/C31H39ClN4O4.2ClH/c1-40-31(39)28-17-24(19-36(28)25-9-3-2-4-10-25)34-30(38)27(15-20-11-13-23(32)14-12-20)35-29(37)26-16-21-7-5-6-8-22(21)18-33-26;;/h5-8,11-14,24-28,33H,2-4,9-10,15-19H2,1H3,(H,34,38)(H,35,37);2*1H/t24-,26+,27+,28-;;/m0../s1.
What are the key properties of methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride?
methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride has a molecular weight of 640.05 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-1-cyclohexylpyrrolidine-2-carboxylate;dihydrochloride is sourced from PubChem (CID 23641438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).