[4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate

C25H31N3O10S2 — CID 58350591

IUPAC[4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate
SMILESCOc1cc(COC(=O)NC(N)NC(=O)OCc2ccc(OC(=O)CCS)c(OC)c2)ccc1OC(=O)CCS
InChIInChI=1S/C25H31N3O10S2/c1-33-19-11-15(3-5-17(19)37-21(29)7-9-39)13-35-24(31)27-23(26)28-25(32)36-14-16-4-6-18(20(12-16)34-2)38-22(30)8-10-40/h3-6,11-12,23,39-40H,7-10,13-14,26H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyMVYPQBNGTFFGSZ-UHFFFAOYSA-N
MW597.67 g/mol
LogP2.55
Rot. Bonds14

About [4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate

[4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate (PubChem CID 58350591) has the molecular formula C25H31N3O10S2 and a molecular weight of 597.67 g/mol. Its IUPAC name is [4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate
PubChem CID58350591
Molecular FormulaC25H31N3O10S2
Molecular Weight597.67 g/mol
Exact Mass597.15
IUPAC Name[4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate
SMILESCOc1cc(COC(=O)NC(N)NC(=O)OCc2ccc(OC(=O)CCS)c(OC)c2)ccc1OC(=O)CCS
InChIInChI=1S/C25H31N3O10S2/c1-33-19-11-15(3-5-17(19)37-21(29)7-9-39)13-35-24(31)27-23(26)28-25(32)36-14-16-4-6-18(20(12-16)34-2)38-22(30)8-10-40/h3-6,11-12,23,39-40H,7-10,13-14,26H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyMVYPQBNGTFFGSZ-UHFFFAOYSA-N
XLogP2.55
TPSA173.74 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid
CID 123520978
4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid
CID 22894239
(3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 43835656
dimethyl (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methoxy]butanedioate
CID 171933870
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
[4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate
CID 67140266
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
CID 78805538
[2-methoxy-5-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 58444255
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
[2-methoxy-4-(methoxymethyl)phenyl] 2-oxopropanoate
CID 118441123
(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158

Frequently Asked Questions

What is the IUPAC name of [4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate?
The IUPAC name of [4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate (CID 58350591) is [4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate.
What is the SMILES notation for [4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate?
The canonical SMILES for [4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate is COc1cc(COC(=O)NC(N)NC(=O)OCc2ccc(OC(=O)CCS)c(OC)c2)ccc1OC(=O)CCS.
What is the InChIKey of [4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate?
The InChIKey is MVYPQBNGTFFGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O10S2/c1-33-19-11-15(3-5-17(19)37-21(29)7-9-39)13-35-24(31)27-23(26)28-25(32)36-14-16-4-6-18(20(12-16)34-2)38-22(30)8-10-40/h3-6,11-12,23,39-40H,7-10,13-14,26H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of [4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate?
[4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate has a molecular weight of 597.67 g/mol, XLogP of 2.55, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[amino-[[3-methoxy-4-(3-sulfanylpropanoyloxy)phenyl]methoxycarbonylamino]methyl]carbamoyloxymethyl]-2-methoxyphenyl] 3-sulfanylpropanoate is sourced from PubChem (CID 58350591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).