1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide

C33H50N10O6 — CID 178160691

IUPAC1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide
SMILESCc1c(NC(=O)CC(=O)Nc2c(C)c(C(=O)NCCN)c(C)c(C(=O)NCCN)c2C)c(C)c(C(=O)NCCN)c(C)c1C(=O)NCCN
InChIInChI=1S/C33H50N10O6/c1-16-24(30(46)38-11-7-34)18(3)28(19(4)25(16)31(47)39-12-8-35)42-22(44)15-23(45)43-29-20(5)26(32(48)40-13-9-36)17(2)27(21(29)6)33(49)41-14-10-37/h7-15,34-37H2,1-6H3,(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,42,44)(H,43,45)
InChIKeyVEUJSFPBIWBIRR-UHFFFAOYSA-N
MW682.83 g/mol
LogP-0.74
Rot. Bonds16

About 1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide

1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide (PubChem CID 178160691) has the molecular formula C33H50N10O6 and a molecular weight of 682.83 g/mol. Its IUPAC name is 1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide
PubChem CID178160691
Molecular FormulaC33H50N10O6
Molecular Weight682.83 g/mol
Exact Mass682.39
IUPAC Name1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide
SMILESCc1c(NC(=O)CC(=O)Nc2c(C)c(C(=O)NCCN)c(C)c(C(=O)NCCN)c2C)c(C)c(C(=O)NCCN)c(C)c1C(=O)NCCN
InChIInChI=1S/C33H50N10O6/c1-16-24(30(46)38-11-7-34)18(3)28(19(4)25(16)31(47)39-12-8-35)42-22(44)15-23(45)43-29-20(5)26(32(48)40-13-9-36)17(2)27(21(29)6)33(49)41-14-10-37/h7-15,34-37H2,1-6H3,(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,42,44)(H,43,45)
InChIKeyVEUJSFPBIWBIRR-UHFFFAOYSA-N
XLogP-0.74
TPSA278.68 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.83
LogP ≤ 5-0.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide (CID 178160691) is 1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide is Cc1c(NC(=O)CC(=O)Nc2c(C)c(C(=O)NCCN)c(C)c(C(=O)NCCN)c2C)c(C)c(C(=O)NCCN)c(C)c1C(=O)NCCN.
What is the InChIKey of 1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide?
The InChIKey is VEUJSFPBIWBIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N10O6/c1-16-24(30(46)38-11-7-34)18(3)28(19(4)25(16)31(47)39-12-8-35)42-22(44)15-23(45)43-29-20(5)26(32(48)40-13-9-36)17(2)27(21(29)6)33(49)41-14-10-37/h7-15,34-37H2,1-6H3,(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,42,44)(H,43,45).
What are the key properties of 1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide?
1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide has a molecular weight of 682.83 g/mol, XLogP of -0.74, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 178160691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).