methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate

C25H37N3O6 — CID 88946325

IUPACmethyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCCC(=O)NO
InChIInChI=1S/C25H37N3O6/c1-17(2)14-20(25(32)34-3)26-24(31)21-15-18-10-8-9-11-19(18)16-28(21)23(30)13-7-5-4-6-12-22(29)27-33/h8-11,17,20-21,33H,4-7,12-16H2,1-3H3,(H,26,31)(H,27,29)/t20-,21-/m0/s1
InChIKeyUFYVYNJBXNMKDU-SFTDATJTSA-N
MW475.59 g/mol
LogP2.49
Rot. Bonds12

About methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate (PubChem CID 88946325) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate
PubChem CID88946325
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Namemethyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCCC(=O)NO
InChIInChI=1S/C25H37N3O6/c1-17(2)14-20(25(32)34-3)26-24(31)21-15-18-10-8-9-11-19(18)16-28(21)23(30)13-7-5-4-6-12-22(29)27-33/h8-11,17,20-21,33H,4-7,12-16H2,1-3H3,(H,26,31)(H,27,29)/t20-,21-/m0/s1
InChIKeyUFYVYNJBXNMKDU-SFTDATJTSA-N
XLogP2.49
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate
CID 157333807
methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate
CID 20701037
dimethyl (2S)-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanedioate
CID 44612802
ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate
CID 87250756
2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid
CID 140606386
(2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid
CID 87250734
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119617937
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571
(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11853328

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate (CID 88946325) is methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCCC(=O)NO.
What is the InChIKey of methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate?
The InChIKey is UFYVYNJBXNMKDU-SFTDATJTSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-17(2)14-20(25(32)34-3)26-24(31)21-15-18-10-8-9-11-19(18)16-28(21)23(30)13-7-5-4-6-12-22(29)27-33/h8-11,17,20-21,33H,4-7,12-16H2,1-3H3,(H,26,31)(H,27,29)/t20-,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate has a molecular weight of 475.59 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 88946325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).