18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

C30H43ClN8O8 — CID 139519692

IUPAC18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)NC1CCC(=O)NCCC(C(N)=O)NC(=O)CNC(=O)C(Cc2ccccc2Cl)NC(=O)CNC1=O
InChIInChI=1S/C30H43ClN8O8/c1-3-4-9-21(36-17(2)40)30(47)39-22-10-11-24(41)33-13-12-20(27(32)44)37-25(42)15-35-29(46)23(38-26(43)16-34-28(22)45)14-18-7-5-6-8-19(18)31/h5-8,20-23H,3-4,9-16H2,1-2H3,(H2,32,44)(H,33,41)(H,34,45)(H,35,46)(H,36,40)(H,37,42)(H,38,43)(H,39,47)/t20?,21-,22?,23?/m0/s1
InChIKeyIWSSQQFFILIYSX-DRRCPKSPSA-N
MW679.18 g/mol
LogP-1.95
Rot. Bonds9

About 18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 139519692) has the molecular formula C30H43ClN8O8 and a molecular weight of 679.18 g/mol. Its IUPAC name is 18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

Compound Name18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
PubChem CID139519692
Molecular FormulaC30H43ClN8O8
Molecular Weight679.18 g/mol
Exact Mass678.29
IUPAC Name18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)NC1CCC(=O)NCCC(C(N)=O)NC(=O)CNC(=O)C(Cc2ccccc2Cl)NC(=O)CNC1=O
InChIInChI=1S/C30H43ClN8O8/c1-3-4-9-21(36-17(2)40)30(47)39-22-10-11-24(41)33-13-12-20(27(32)44)37-25(42)15-35-29(46)23(38-26(43)16-34-28(22)45)14-18-7-5-6-8-19(18)31/h5-8,20-23H,3-4,9-16H2,1-2H3,(H2,32,44)(H,33,41)(H,34,45)(H,35,46)(H,36,40)(H,37,42)(H,38,43)(H,39,47)/t20?,21-,22?,23?/m0/s1
InChIKeyIWSSQQFFILIYSX-DRRCPKSPSA-N
XLogP-1.95
TPSA246.79 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.18
LogP ≤ 5-1.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide with MolForge

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Related Compounds

15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 90826592
(2S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 135208062
(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 70660691
(5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 134557775
(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 88997400
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
(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
CID 11355198
18-(2-acetamidohexanoylamino)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-6,9,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 123449832
22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 91475885
trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
CID 126763245
(2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 137409767
(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 147872386

Frequently Asked Questions

What is the IUPAC name of 18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The IUPAC name of 18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 139519692) is 18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.
What is the SMILES notation for 18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The canonical SMILES for 18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is CCCC[C@H](NC(C)=O)C(=O)NC1CCC(=O)NCCC(C(N)=O)NC(=O)CNC(=O)C(Cc2ccccc2Cl)NC(=O)CNC1=O.
What is the InChIKey of 18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The InChIKey is IWSSQQFFILIYSX-DRRCPKSPSA-N. The full InChI is InChI=1S/C30H43ClN8O8/c1-3-4-9-21(36-17(2)40)30(47)39-22-10-11-24(41)33-13-12-20(27(32)44)37-25(42)15-35-29(46)23(38-26(43)16-34-28(22)45)14-18-7-5-6-8-19(18)31/h5-8,20-23H,3-4,9-16H2,1-2H3,(H2,32,44)(H,33,41)(H,34,45)(H,35,46)(H,36,40)(H,37,42)(H,38,43)(H,39,47)/t20?,21-,22?,23?/m0/s1.
What are the key properties of 18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 679.18 g/mol, XLogP of -1.95, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 139519692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).