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

C29H39F2N9O9 — CID 91088701

IUPAC22-[(2-acetamidoacetyl)amino]-5-[(3,5-difluorophenyl)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(Cc2cc(F)cc(F)c2)NC(=O)CNC1=O
InChIInChI=1S/C29H39F2N9O9/c1-15(41)34-12-24(44)39-20-4-5-22(42)33-6-2-3-19(27(32)47)38-25(45)13-35-23(43)11-36-29(49)21(40-26(46)14-37-28(20)48)9-16-7-17(30)10-18(31)8-16/h7-8,10,19-21H,2-6,9,11-14H2,1H3,(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)
InChIKeyNMWHVHLLKNBMGT-UHFFFAOYSA-N
MW695.68 g/mol
LogP-4.38
Rot. Bonds6

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

22-[(2-acetamidoacetyl)amino]-5-[(3,5-difluorophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 91088701) has the molecular formula C29H39F2N9O9 and a molecular weight of 695.68 g/mol. Its IUPAC name is 22-[(2-acetamidoacetyl)amino]-5-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
PubChem CID91088701
Molecular FormulaC29H39F2N9O9
Molecular Weight695.68 g/mol
Exact Mass695.28
IUPAC Name22-[(2-acetamidoacetyl)amino]-5-[(3,5-difluorophenyl)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(Cc2cc(F)cc(F)c2)NC(=O)CNC1=O
InChIInChI=1S/C29H39F2N9O9/c1-15(41)34-12-24(44)39-20-4-5-22(42)33-6-2-3-19(27(32)47)38-25(45)13-35-23(43)11-36-29(49)21(40-26(46)14-37-28(20)48)9-16-7-17(30)10-18(31)8-16/h7-8,10,19-21H,2-6,9,11-14H2,1H3,(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)
InChIKeyNMWHVHLLKNBMGT-UHFFFAOYSA-N
XLogP-4.38
TPSA275.89 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.68
LogP ≤ 5-4.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 22-[(2-acetamidoacetyl)amino]-5-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 91088701) is 22-[(2-acetamidoacetyl)amino]-5-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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(Cc2cc(F)cc(F)c2)NC(=O)CNC1=O.
What is the InChIKey of 22-[(2-acetamidoacetyl)amino]-5-[(3,5-difluorophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
The InChIKey is NMWHVHLLKNBMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N9O9/c1-15(41)34-12-24(44)39-20-4-5-22(42)33-6-2-3-19(27(32)47)38-25(45)13-35-23(43)11-36-29(49)21(40-26(46)14-37-28(20)48)9-16-7-17(30)10-18(31)8-16/h7-8,10,19-21H,2-6,9,11-14H2,1H3,(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-[(3,5-difluorophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?
22-[(2-acetamidoacetyl)amino]-5-[(3,5-difluorophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide has a molecular weight of 695.68 g/mol, XLogP of -4.38, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[(2-acetamidoacetyl)amino]-5-[(3,5-difluorophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 91088701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).