methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate

C34H42N4O5S — CID 139763579

IUPACmethyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)NCC(=O)N(CCC(C)C)c2ccccc2SCC(=O)N(C)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C34H42N4O5S/c1-23(2)14-15-38(31(39)21-35-34(42)36-27-11-9-10-26(19-27)20-33(41)43-6)29-12-7-8-13-30(29)44-22-32(40)37(5)28-17-24(3)16-25(4)18-28/h7-13,16-19,23H,14-15,20-22H2,1-6H3,(H2,35,36,42)
InChIKeyQXVUIDBTQNBBIN-UHFFFAOYSA-N
MW618.80 g/mol
LogP5.97
Rot. Bonds13

About methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate

methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate (PubChem CID 139763579) has the molecular formula C34H42N4O5S and a molecular weight of 618.80 g/mol. Its IUPAC name is methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate
PubChem CID139763579
Molecular FormulaC34H42N4O5S
Molecular Weight618.80 g/mol
Exact Mass618.29
IUPAC Namemethyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)NCC(=O)N(CCC(C)C)c2ccccc2SCC(=O)N(C)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C34H42N4O5S/c1-23(2)14-15-38(31(39)21-35-34(42)36-27-11-9-10-26(19-27)20-33(41)43-6)29-12-7-8-13-30(29)44-22-32(40)37(5)28-17-24(3)16-25(4)18-28/h7-13,16-19,23H,14-15,20-22H2,1-6H3,(H2,35,36,42)
InChIKeyQXVUIDBTQNBBIN-UHFFFAOYSA-N
XLogP5.97
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.80
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256547
2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid
CID 139763574
2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-(3-methylhexyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 10507608
methyl 2-[3-[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 15871926
2-[[3-(1-methoxyethyl)phenyl]carbamoylamino]-N-[2-(N-methylanilino)-2-oxoethyl]-N-phenylacetamide
CID 14997008
2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 10531305
2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 142627258
2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256527
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]acetamide
CID 10817669
2-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoylamino]acetic acid
CID 142638455
methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate
CID 70260033
ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate
CID 19002043

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate (CID 139763579) is methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate is COC(=O)Cc1cccc(NC(=O)NCC(=O)N(CCC(C)C)c2ccccc2SCC(=O)N(C)c2cc(C)cc(C)c2)c1.
What is the InChIKey of methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate?
The InChIKey is QXVUIDBTQNBBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5S/c1-23(2)14-15-38(31(39)21-35-34(42)36-27-11-9-10-26(19-27)20-33(41)43-6)29-12-7-8-13-30(29)44-22-32(40)37(5)28-17-24(3)16-25(4)18-28/h7-13,16-19,23H,14-15,20-22H2,1-6H3,(H2,35,36,42).
What are the key properties of methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate?
methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate has a molecular weight of 618.80 g/mol, XLogP of 5.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-[N-(3-methylbutyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethyl]sulfanylanilino]-2-oxoethyl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 139763579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).