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

C32H44Cl2N6O5 — CID 53323095

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
SMILESCNCCCCNC(=O)COCC(=O)NCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C32H44Cl2N6O5/c1-35-12-3-4-13-36-30(42)21-45-22-31(43)37-19-29(41)38-25-9-7-8-24(18-25)28(20-40-14-5-6-15-40)39(2)32(44)17-23-10-11-26(33)27(34)16-23/h7-11,16,18,28,35H,3-6,12-15,17,19-22H2,1-2H3,(H,36,42)(H,37,43)(H,38,41)/t28-/m1/s1
InChIKeyKXTNJAHDPCMRPT-MUUNZHRXSA-N
MW663.65 g/mol
LogP3.02
Rot. Bonds18

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

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 53323095) has the molecular formula C32H44Cl2N6O5 and a molecular weight of 663.65 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]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-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID53323095
Molecular FormulaC32H44Cl2N6O5
Molecular Weight663.65 g/mol
Exact Mass662.28
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
SMILESCNCCCCNC(=O)COCC(=O)NCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C32H44Cl2N6O5/c1-35-12-3-4-13-36-30(42)21-45-22-31(43)37-19-29(41)38-25-9-7-8-24(18-25)28(20-40-14-5-6-15-40)39(2)32(44)17-23-10-11-26(33)27(34)16-23/h7-11,16,18,28,35H,3-6,12-15,17,19-22H2,1-2H3,(H,36,42)(H,37,43)(H,38,41)/t28-/m1/s1
InChIKeyKXTNJAHDPCMRPT-MUUNZHRXSA-N
XLogP3.02
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.65
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[4-(methylamino)butylamino]-2-oxoethoxy]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-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide (CID 53323095) is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]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-[4-(methylamino)butylamino]-2-oxoethoxy]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-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide is CNCCCCNC(=O)COCC(=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-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is KXTNJAHDPCMRPT-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H44Cl2N6O5/c1-35-12-3-4-13-36-30(42)21-45-22-31(43)37-19-29(41)38-25-9-7-8-24(18-25)28(20-40-14-5-6-15-40)39(2)32(44)17-23-10-11-26(33)27(34)16-23/h7-11,16,18,28,35H,3-6,12-15,17,19-22H2,1-2H3,(H,36,42)(H,37,43)(H,38,41)/t28-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 663.65 g/mol, XLogP of 3.02, 18 rotatable bonds, 4 hydrogen bond donors, and 7 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-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 53323095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).