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

C34H46Cl2N8O7 — CID 53321770

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
SMILESCNCCNC(=O)COCC(=O)NCC(=O)NCC(=O)NCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C34H46Cl2N8O7/c1-37-10-11-38-32(48)21-51-22-33(49)41-18-30(46)39-17-29(45)40-19-31(47)42-25-7-5-6-24(16-25)28(20-44-12-3-4-13-44)43(2)34(50)15-23-8-9-26(35)27(36)14-23/h5-9,14,16,28,37H,3-4,10-13,15,17-22H2,1-2H3,(H,38,48)(H,39,46)(H,40,45)(H,41,49)(H,42,47)/t28-/m1/s1
InChIKeyRRUUXHKYAALUNZ-MUUNZHRXSA-N
MW749.70 g/mol
LogP0.47
Rot. Bonds20

About 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]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-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 53321770) has the molecular formula C34H46Cl2N8O7 and a molecular weight of 749.70 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]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-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID53321770
Molecular FormulaC34H46Cl2N8O7
Molecular Weight749.70 g/mol
Exact Mass748.29
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
SMILESCNCCNC(=O)COCC(=O)NCC(=O)NCC(=O)NCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C34H46Cl2N8O7/c1-37-10-11-38-32(48)21-51-22-33(49)41-18-30(46)39-17-29(45)40-19-31(47)42-25-7-5-6-24(16-25)28(20-44-12-3-4-13-44)43(2)34(50)15-23-8-9-26(35)27(36)14-23/h5-9,14,16,28,37H,3-4,10-13,15,17-22H2,1-2H3,(H,38,48)(H,39,46)(H,40,45)(H,41,49)(H,42,47)/t28-/m1/s1
InChIKeyRRUUXHKYAALUNZ-MUUNZHRXSA-N
XLogP0.47
TPSA190.31 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.70
LogP ≤ 50.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]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-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]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-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide (CID 53321770) is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]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-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]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-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide is CNCCNC(=O)COCC(=O)NCC(=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-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is RRUUXHKYAALUNZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H46Cl2N8O7/c1-37-10-11-38-32(48)21-51-22-33(49)41-18-30(46)39-17-29(45)40-19-31(47)42-25-7-5-6-24(16-25)28(20-44-12-3-4-13-44)43(2)34(50)15-23-8-9-26(35)27(36)14-23/h5-9,14,16,28,37H,3-4,10-13,15,17-22H2,1-2H3,(H,38,48)(H,39,46)(H,40,45)(H,41,49)(H,42,47)/t28-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-[3-[[2-[[2-[[2-[[2-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]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-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 749.70 g/mol, XLogP of 0.47, 20 rotatable bonds, 6 hydrogen bond donors, and 9 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-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 53321770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).