benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate

C23H28N4O5 — CID 56670275

IUPACbenzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate
SMILESO=C(NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO)OCc1ccccc1
InChIInChI=1S/C23H28N4O5/c28-21(20-13-17-9-4-5-10-18(17)14-25-20)26-19(22(29)27-31)11-6-12-24-23(30)32-15-16-7-2-1-3-8-16/h1-5,7-10,19-20,25,31H,6,11-15H2,(H,24,30)(H,26,28)(H,27,29)/t19-,20-/m0/s1
InChIKeyDCKXNBKEAXDNLR-PMACEKPBSA-N
MW440.50 g/mol
LogP1.40
Rot. Bonds9

About benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate

benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate (PubChem CID 56670275) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate
PubChem CID56670275
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Namebenzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate
SMILESO=C(NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO)OCc1ccccc1
InChIInChI=1S/C23H28N4O5/c28-21(20-13-17-9-4-5-10-18(17)14-25-20)26-19(22(29)27-31)11-6-12-24-23(30)32-15-16-7-2-1-3-8-16/h1-5,7-10,19-20,25,31H,6,11-15H2,(H,24,30)(H,26,28)(H,27,29)/t19-,20-/m0/s1
InChIKeyDCKXNBKEAXDNLR-PMACEKPBSA-N
XLogP1.40
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.40
H-Bond Donors ≤ 55
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'}

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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
benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate
CID 50914161
(3S)-N-(1,7-diphenylheptan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 15546996
(3R)-N-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11044233
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 53390034
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 156628376
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate?
The IUPAC name of benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate (CID 56670275) is benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate?
The canonical SMILES for benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate is O=C(NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate?
The InChIKey is DCKXNBKEAXDNLR-PMACEKPBSA-N. The full InChI is InChI=1S/C23H28N4O5/c28-21(20-13-17-9-4-5-10-18(17)14-25-20)26-19(22(29)27-31)11-6-12-24-23(30)32-15-16-7-2-1-3-8-16/h1-5,7-10,19-20,25,31H,6,11-15H2,(H,24,30)(H,26,28)(H,27,29)/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate?
benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 1.40, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-5-(hydroxyamino)-5-oxo-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentyl]carbamate is sourced from PubChem (CID 56670275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).