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

C30H41Cl2N5O4 — CID 53317839

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
SMILESCNCCCCNC(=O)COCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C30H41Cl2N5O4/c1-33-12-3-4-13-34-28(38)20-41-21-29(39)35-24-9-7-8-23(18-24)27(19-37-14-5-6-15-37)36(2)30(40)17-22-10-11-25(31)26(32)16-22/h7-11,16,18,27,33H,3-6,12-15,17,19-21H2,1-2H3,(H,34,38)(H,35,39)/t27-/m1/s1
InChIKeyIILASAHXLSSOON-HHHXNRCGSA-N
MW606.60 g/mol
LogP3.90
Rot. Bonds16

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

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 53317839) has the molecular formula C30H41Cl2N5O4 and a molecular weight of 606.60 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID53317839
Molecular FormulaC30H41Cl2N5O4
Molecular Weight606.60 g/mol
Exact Mass605.25
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
SMILESCNCCCCNC(=O)COCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C30H41Cl2N5O4/c1-33-12-3-4-13-34-28(38)20-41-21-29(39)35-24-9-7-8-23(18-24)27(19-37-14-5-6-15-37)36(2)30(40)17-22-10-11-25(31)26(32)16-22/h7-11,16,18,27,33H,3-6,12-15,17,19-21H2,1-2H3,(H,34,38)(H,35,39)/t27-/m1/s1
InChIKeyIILASAHXLSSOON-HHHXNRCGSA-N
XLogP3.90
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.60
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide (CID 53317839) is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]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-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide is CNCCCCNC(=O)COCC(=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-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is IILASAHXLSSOON-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H41Cl2N5O4/c1-33-12-3-4-13-34-28(38)20-41-21-29(39)35-24-9-7-8-23(18-24)27(19-37-14-5-6-15-37)36(2)30(40)17-22-10-11-25(31)26(32)16-22/h7-11,16,18,27,33H,3-6,12-15,17,19-21H2,1-2H3,(H,34,38)(H,35,39)/t27-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 606.60 g/mol, XLogP of 3.90, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[2-[4-(methylamino)butylamino]-2-oxoethoxy]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 53317839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).