(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

C29H41N9O9 — CID 134557697

IUPAC(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
SMILESCC(=O)NCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C29H41N9O9/c1-16-26(44)38-21(12-18-6-4-3-5-7-18)28(46)34-15-25(43)37-20(27(45)33-13-22(30)40)10-11-31-23(41)9-8-19(29(47)35-16)36-24(42)14-32-17(2)39/h3-7,16,19-21H,8-15H2,1-2H3,(H2,30,40)(H,31,41)(H,32,39)(H,33,45)(H,34,46)(H,35,47)(H,36,42)(H,37,43)(H,38,44)/t16-,19-,20-,21+/m0/s1
InChIKeyCYQQJIVEYXCPNA-LRGNLBRXSA-N
MW659.70 g/mol
LogP-4.66
Rot. Bonds8

About (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 134557697) has the molecular formula C29H41N9O9 and a molecular weight of 659.70 g/mol. Its IUPAC name is (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

Compound Name(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
PubChem CID134557697
Molecular FormulaC29H41N9O9
Molecular Weight659.70 g/mol
Exact Mass659.30
IUPAC Name(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
SMILESCC(=O)NCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C29H41N9O9/c1-16-26(44)38-21(12-18-6-4-3-5-7-18)28(46)34-15-25(43)37-20(27(45)33-13-22(30)40)10-11-31-23(41)9-8-19(29(47)35-16)36-24(42)14-32-17(2)39/h3-7,16,19-21H,8-15H2,1-2H3,(H2,30,40)(H,31,41)(H,32,39)(H,33,45)(H,34,46)(H,35,47)(H,36,42)(H,37,43)(H,38,44)/t16-,19-,20-,21+/m0/s1
InChIKeyCYQQJIVEYXCPNA-LRGNLBRXSA-N
XLogP-4.66
TPSA275.89 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.70
LogP ≤ 5-4.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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

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Related Compounds

trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
CID 126763495
2-[[(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carbonyl]amino]acetic acid
CID 134557619
(3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
CID 155248918
(2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 135208060
(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,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 135208083
(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2-[3-(carbamoylamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 134557715
22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 91007678
22-[(2-acetamidoacetyl)amino]-5-[(4-methoxyphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 91555822
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
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
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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The IUPAC name of (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 134557697) is (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.
What is the SMILES notation for (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The canonical SMILES for (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is CC(=O)NCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The InChIKey is CYQQJIVEYXCPNA-LRGNLBRXSA-N. The full InChI is InChI=1S/C29H41N9O9/c1-16-26(44)38-21(12-18-6-4-3-5-7-18)28(46)34-15-25(43)37-20(27(45)33-13-22(30)40)10-11-31-23(41)9-8-19(29(47)35-16)36-24(42)14-32-17(2)39/h3-7,16,19-21H,8-15H2,1-2H3,(H2,30,40)(H,31,41)(H,32,39)(H,33,45)(H,34,46)(H,35,47)(H,36,42)(H,37,43)(H,38,44)/t16-,19-,20-,21+/m0/s1.
What are the key properties of (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 659.70 g/mol, XLogP of -4.66, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 134557697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).