[(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate

C31H53ClN4O9S — CID 138721436

IUPAC[(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
SMILESCC[C@](CC(=O)NC)(OCC(OC)C(C)CCCl)OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCCCCC(=O)NC)C1=O
InChIInChI=1S/C31H53ClN4O9S/c1-8-31(19-26(38)34-5,44-20-23(43-7)21(2)13-15-32)45-30(42)22(3)35(6)27(39)14-17-46-24-18-28(40)36(29(24)41)16-11-9-10-12-25(37)33-4/h21-24H,8-20H2,1-7H3,(H,33,37)(H,34,38)/t21?,22-,23?,24?,31-/m0/s1
InChIKeyBRSVDBFZABMXPT-FZNYELSASA-N
MW693.30 g/mol
LogP2.47
Rot. Bonds23

About [(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate

[(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate (PubChem CID 138721436) has the molecular formula C31H53ClN4O9S and a molecular weight of 693.30 g/mol. Its IUPAC name is [(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate.

Molecular Properties

Compound Name[(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
PubChem CID138721436
Molecular FormulaC31H53ClN4O9S
Molecular Weight693.30 g/mol
Exact Mass692.32
IUPAC Name[(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
SMILESCC[C@](CC(=O)NC)(OCC(OC)C(C)CCCl)OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCCCCC(=O)NC)C1=O
InChIInChI=1S/C31H53ClN4O9S/c1-8-31(19-26(38)34-5,44-20-23(43-7)21(2)13-15-32)45-30(42)22(3)35(6)27(39)14-17-46-24-18-28(40)36(29(24)41)16-11-9-10-12-25(37)33-4/h21-24H,8-20H2,1-7H3,(H,33,37)(H,34,38)/t21?,22-,23?,24?,31-/m0/s1
InChIKeyBRSVDBFZABMXPT-FZNYELSASA-N
XLogP2.47
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid
CID 143663749
6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-[1-[[2-[[2-methoxy-3-(2-methylpropylamino)propyl]amino]-2-oxoethyl]amino]-2-methylpropyl]-N-methylhexanamide
CID 145169258
6-(2,5-dioxo-3-pentan-2-ylsulfanylpyrrolidin-1-yl)hexanehydrazide
CID 121328368
2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid
CID 144647963
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide
CID 143795455
8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide
CID 157386635
[4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate
CID 58583893
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 126556143
2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 144647975

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?
The IUPAC name of [(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate (CID 138721436) is [(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate.
What is the SMILES notation for [(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?
The canonical SMILES for [(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate is CC[C@](CC(=O)NC)(OCC(OC)C(C)CCCl)OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCCCCC(=O)NC)C1=O.
What is the InChIKey of [(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?
The InChIKey is BRSVDBFZABMXPT-FZNYELSASA-N. The full InChI is InChI=1S/C31H53ClN4O9S/c1-8-31(19-26(38)34-5,44-20-23(43-7)21(2)13-15-32)45-30(42)22(3)35(6)27(39)14-17-46-24-18-28(40)36(29(24)41)16-11-9-10-12-25(37)33-4/h21-24H,8-20H2,1-7H3,(H,33,37)(H,34,38)/t21?,22-,23?,24?,31-/m0/s1.
What are the key properties of [(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?
[(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate has a molecular weight of 693.30 g/mol, XLogP of 2.47, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-chloro-2-methoxy-3-methylpentoxy)-1-(methylamino)-1-oxopentan-3-yl] (2S)-2-[methyl-[3-[1-[6-(methylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 138721436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).