(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

C25H33ClN4O4 — CID 56673789

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO.Cl
InChIInChI=1S/C25H32N4O4.ClH/c1-16(2)12-21(25(32)29-33)27-24(31)22(13-17-8-4-3-5-9-17)28-23(30)20-14-18-10-6-7-11-19(18)15-26-20;/h3-11,16,20-22,26,33H,12-15H2,1-2H3,(H,27,31)(H,28,30)(H,29,32);1H/t20-,21-,22-;/m0./s1
InChIKeySXGQQSMTMUIECG-SGIIKHNDSA-N
MW489.02 g/mol
LogP1.89
Rot. Bonds9

About (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

(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 (PubChem CID 56673789) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56673789
Molecular FormulaC25H33ClN4O4
Molecular Weight489.02 g/mol
Exact Mass488.22
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO.Cl
InChIInChI=1S/C25H32N4O4.ClH/c1-16(2)12-21(25(32)29-33)27-24(31)22(13-17-8-4-3-5-9-17)28-23(30)20-14-18-10-6-7-11-19(18)15-26-20;/h3-11,16,20-22,26,33H,12-15H2,1-2H3,(H,27,31)(H,28,30)(H,29,32);1H/t20-,21-,22-;/m0./s1
InChIKeySXGQQSMTMUIECG-SGIIKHNDSA-N
XLogP1.89
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(3S)-N-[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 56666842
methyl 3-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate;hydrochloride
CID 119290984
(3S)-N-[(2R)-1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44668197
(3S)-N-[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995216
(3S)-N-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 56663413
(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 10392281
benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate
CID 56670275
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate)
CID 53389621
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
(3R)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40805767
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO.Cl.
What is the InChIKey of (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?
The InChIKey is SXGQQSMTMUIECG-SGIIKHNDSA-N. The full InChI is InChI=1S/C25H32N4O4.ClH/c1-16(2)12-21(25(32)29-33)27-24(31)22(13-17-8-4-3-5-9-17)28-23(30)20-14-18-10-6-7-11-19(18)15-26-20;/h3-11,16,20-22,26,33H,12-15H2,1-2H3,(H,27,31)(H,28,30)(H,29,32);1H/t20-,21-,22-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 489.02 g/mol, XLogP of 1.89, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56673789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).