22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

C30H40N10O9 — CID 91396835

IUPAC22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
SMILESCC(=O)NCC(=O)NC1CCC(=O)NCCCC(C(N)=O)NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2C#N)NC(=O)CNC1=O
InChIInChI=1S/C30H40N10O9/c1-17(41)34-14-25(44)39-21-8-9-23(42)33-10-4-7-20(28(32)47)38-26(45)15-35-24(43)13-36-30(49)22(40-27(46)16-37-29(21)48)11-18-5-2-3-6-19(18)12-31/h2-3,5-6,20-22H,4,7-11,13-16H2,1H3,(H2,32,47)(H,33,42)(H,34,41)(H,35,43)(H,36,49)(H,37,48)(H,38,45)(H,39,44)(H,40,46)
InChIKeyXLOZSVWENXCKEP-UHFFFAOYSA-N
MW684.71 g/mol
LogP-4.78
Rot. Bonds6

About 22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 91396835) has the molecular formula C30H40N10O9 and a molecular weight of 684.71 g/mol. Its IUPAC name is 22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

Molecular Properties

Compound Name22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
PubChem CID91396835
Molecular FormulaC30H40N10O9
Molecular Weight684.71 g/mol
Exact Mass684.30
IUPAC Name22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
SMILESCC(=O)NCC(=O)NC1CCC(=O)NCCCC(C(N)=O)NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2C#N)NC(=O)CNC1=O
InChIInChI=1S/C30H40N10O9/c1-17(41)34-14-25(44)39-21-8-9-23(42)33-10-4-7-20(28(32)47)38-26(45)15-35-24(43)13-36-30(49)22(40-27(46)16-37-29(21)48)11-18-5-2-3-6-19(18)12-31/h2-3,5-6,20-22H,4,7-11,13-16H2,1H3,(H2,32,47)(H,33,42)(H,34,41)(H,35,43)(H,36,49)(H,37,48)(H,38,45)(H,39,44)(H,40,46)
InChIKeyXLOZSVWENXCKEP-UHFFFAOYSA-N
XLogP-4.78
TPSA299.68 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 5-4.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
The IUPAC name of 22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 91396835) is 22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.
What is the SMILES notation for 22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
The canonical SMILES for 22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is CC(=O)NCC(=O)NC1CCC(=O)NCCCC(C(N)=O)NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2C#N)NC(=O)CNC1=O.
What is the InChIKey of 22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
The InChIKey is XLOZSVWENXCKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N10O9/c1-17(41)34-14-25(44)39-21-8-9-23(42)33-10-4-7-20(28(32)47)38-26(45)15-35-24(43)13-36-30(49)22(40-27(46)16-37-29(21)48)11-18-5-2-3-6-19(18)12-31/h2-3,5-6,20-22H,4,7-11,13-16H2,1H3,(H2,32,47)(H,33,42)(H,34,41)(H,35,43)(H,36,49)(H,37,48)(H,38,45)(H,39,44)(H,40,46).
What are the key properties of 22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide has a molecular weight of 684.71 g/mol, XLogP of -4.78, 6 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 91396835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).