2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide

C33H45Cl2N7O6 — CID 53320326

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
SMILESCNCCCNC(=O)COCC(=O)NCC(=O)NCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C33H45Cl2N7O6/c1-36-11-6-12-37-31(45)21-48-22-32(46)39-18-29(43)38-19-30(44)40-25-8-5-7-24(17-25)28(20-42-13-3-4-14-42)41(2)33(47)16-23-9-10-26(34)27(35)15-23/h5,7-10,15,17,28,36H,3-4,6,11-14,16,18-22H2,1-2H3,(H,37,45)(H,38,43)(H,39,46)(H,40,44)/t28-/m1/s1
InChIKeyCMTAFJFUXXXHCL-MUUNZHRXSA-N
MW706.67 g/mol
LogP1.74
Rot. Bonds19

About 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 53320326) has the molecular formula C33H45Cl2N7O6 and a molecular weight of 706.67 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID53320326
Molecular FormulaC33H45Cl2N7O6
Molecular Weight706.67 g/mol
Exact Mass705.28
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
SMILESCNCCCNC(=O)COCC(=O)NCC(=O)NCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C33H45Cl2N7O6/c1-36-11-6-12-37-31(45)21-48-22-32(46)39-18-29(43)38-19-30(44)40-25-8-5-7-24(17-25)28(20-42-13-3-4-14-42)41(2)33(47)16-23-9-10-26(34)27(35)15-23/h5,7-10,15,17,28,36H,3-4,6,11-14,16,18-22H2,1-2H3,(H,37,45)(H,38,43)(H,39,46)(H,40,44)/t28-/m1/s1
InChIKeyCMTAFJFUXXXHCL-MUUNZHRXSA-N
XLogP1.74
TPSA161.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.67
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide (CID 53320326) is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide is CNCCCNC(=O)COCC(=O)NCC(=O)NCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is CMTAFJFUXXXHCL-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H45Cl2N7O6/c1-36-11-6-12-37-31(45)21-48-22-32(46)39-18-29(43)38-19-30(44)40-25-8-5-7-24(17-25)28(20-42-13-3-4-14-42)41(2)33(47)16-23-9-10-26(34)27(35)15-23/h5,7-10,15,17,28,36H,3-4,6,11-14,16,18-22H2,1-2H3,(H,37,45)(H,38,43)(H,39,46)(H,40,44)/t28-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 706.67 g/mol, XLogP of 1.74, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[2-[3-(methylamino)propylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 53320326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).