methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate

C23H34N4O4S2 — CID 20701037

IUPACmethyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1Cc2ccccc2CN1C(=O)C1CSSCC(N)CN1
InChIInChI=1S/C23H34N4O4S2/c1-14(2)8-18(23(30)31-3)26-21(28)20-9-15-6-4-5-7-16(15)11-27(20)22(29)19-13-33-32-12-17(24)10-25-19/h4-7,14,17-20,25H,8-13,24H2,1-3H3,(H,26,28)
InChIKeyLQNRFOZJRXAWBV-UHFFFAOYSA-N
MW494.68 g/mol
LogP1.32
Rot. Bonds6

About methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate

methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate (PubChem CID 20701037) has the molecular formula C23H34N4O4S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate
PubChem CID20701037
Molecular FormulaC23H34N4O4S2
Molecular Weight494.68 g/mol
Exact Mass494.20
IUPAC Namemethyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1Cc2ccccc2CN1C(=O)C1CSSCC(N)CN1
InChIInChI=1S/C23H34N4O4S2/c1-14(2)8-18(23(30)31-3)26-21(28)20-9-15-6-4-5-7-16(15)11-27(20)22(29)19-13-33-32-12-17(24)10-25-19/h4-7,14,17-20,25H,8-13,24H2,1-3H3,(H,26,28)
InChIKeyLQNRFOZJRXAWBV-UHFFFAOYSA-N
XLogP1.32
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-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 (2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate
CID 88946325
(2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 59936291
dimethyl (2S)-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanedioate
CID 44612802
(2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 59936288
(3R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 16737001
methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 7096935
methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride
CID 71676818
(3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158769
3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 4912149
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 44613199

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate (CID 20701037) is methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C1Cc2ccccc2CN1C(=O)C1CSSCC(N)CN1.
What is the InChIKey of methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate?
The InChIKey is LQNRFOZJRXAWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S2/c1-14(2)8-18(23(30)31-3)26-21(28)20-9-15-6-4-5-7-16(15)11-27(20)22(29)19-13-33-32-12-17(24)10-25-19/h4-7,14,17-20,25H,8-13,24H2,1-3H3,(H,26,28).
What are the key properties of methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate?
methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate has a molecular weight of 494.68 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 20701037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).