2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

C33H43Cl2N7O7 — CID 53316511

IUPAC2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CNC(=O)CNC(=O)COCC(=O)NCCCNC=O)c1
InChIInChI=1S/C33H43Cl2N7O7/c1-41(33(48)15-23-8-9-26(34)27(35)14-23)28(19-42-12-2-3-13-42)24-6-4-7-25(16-24)40-30(45)18-38-29(44)17-39-32(47)21-49-20-31(46)37-11-5-10-36-22-43/h4,6-9,14,16,22,28H,2-3,5,10-13,15,17-21H2,1H3,(H,36,43)(H,37,46)(H,38,44)(H,39,47)(H,40,45)/t28-/m1/s1
InChIKeyBWYHUGNEYQIZCH-MUUNZHRXSA-N
MW720.65 g/mol
LogP1.27
Rot. Bonds20

About 2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (PubChem CID 53316511) has the molecular formula C33H43Cl2N7O7 and a molecular weight of 720.65 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
PubChem CID53316511
Molecular FormulaC33H43Cl2N7O7
Molecular Weight720.65 g/mol
Exact Mass719.26
IUPAC Name2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CNC(=O)CNC(=O)COCC(=O)NCCCNC=O)c1
InChIInChI=1S/C33H43Cl2N7O7/c1-41(33(48)15-23-8-9-26(34)27(35)14-23)28(19-42-12-2-3-13-42)24-6-4-7-25(16-24)40-30(45)18-38-29(44)17-39-32(47)21-49-20-31(46)37-11-5-10-36-22-43/h4,6-9,14,16,22,28H,2-3,5,10-13,15,17-21H2,1H3,(H,36,43)(H,37,46)(H,38,44)(H,39,47)(H,40,45)/t28-/m1/s1
InChIKeyBWYHUGNEYQIZCH-MUUNZHRXSA-N
XLogP1.27
TPSA178.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.65
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (CID 53316511) is 2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CNC(=O)CNC(=O)COCC(=O)NCCCNC=O)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The InChIKey is BWYHUGNEYQIZCH-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H43Cl2N7O7/c1-41(33(48)15-23-8-9-26(34)27(35)14-23)28(19-42-12-2-3-13-42)24-6-4-7-25(16-24)40-30(45)18-38-29(44)17-39-32(47)21-49-20-31(46)37-11-5-10-36-22-43/h4,6-9,14,16,22,28H,2-3,5,10-13,15,17-21H2,1H3,(H,36,43)(H,37,46)(H,38,44)(H,39,47)(H,40,45)/t28-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide has a molecular weight of 720.65 g/mol, XLogP of 1.27, 20 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-[(1S)-1-[3-[[2-[[2-[[2-[2-(3-formamidopropylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 53316511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).