(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C23H29F3N4O6 — CID 175890584

IUPAC(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)C(O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1Cc2ccccc2CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O4.C2HF3O2/c26-18(21(29)24-15-5-6-15)16(10-13-7-8-22-19(13)27)25-20(28)17-9-12-3-1-2-4-14(12)11-23-17;3-2(4,5)1(6)7/h1-4,13,15-18,23,26H,5-11H2,(H,22,27)(H,24,29)(H,25,28);(H,6,7)/t13-,16-,17-,18?;/m0./s1
InChIKeyUDCHDULEFXWTSV-LOZBVDTCSA-N
MW514.50 g/mol
LogP-0.02
Rot. Bonds7

About (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175890584) has the molecular formula C23H29F3N4O6 and a molecular weight of 514.50 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175890584
Molecular FormulaC23H29F3N4O6
Molecular Weight514.50 g/mol
Exact Mass514.20
IUPAC Name(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)C(O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1Cc2ccccc2CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O4.C2HF3O2/c26-18(21(29)24-15-5-6-15)16(10-13-7-8-22-19(13)27)25-20(28)17-9-12-3-1-2-4-14(12)11-23-17;3-2(4,5)1(6)7/h1-4,13,15-18,23,26H,5-11H2,(H,22,27)(H,24,29)(H,25,28);(H,6,7)/t13-,16-,17-,18?;/m0./s1
InChIKeyUDCHDULEFXWTSV-LOZBVDTCSA-N
XLogP-0.02
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 5-0.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 163514518
(7S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide
CID 166936838
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175379734
(2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide
CID 162695747
(2S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylpropanoylamino)pentanamide
CID 164532071
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 175424475
(3S)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667214
(3S)-N-[(2R)-1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44668197
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 159156879

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 175890584) is (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CC1)C(O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1Cc2ccccc2CN1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UDCHDULEFXWTSV-LOZBVDTCSA-N. The full InChI is InChI=1S/C21H28N4O4.C2HF3O2/c26-18(21(29)24-15-5-6-15)16(10-13-7-8-22-19(13)27)25-20(28)17-9-12-3-1-2-4-14(12)11-23-17;3-2(4,5)1(6)7/h1-4,13,15-18,23,26H,5-11H2,(H,22,27)(H,24,29)(H,25,28);(H,6,7)/t13-,16-,17-,18?;/m0./s1.
What are the key properties of (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.50 g/mol, XLogP of -0.02, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175890584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).