(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

C27H38N8O8 — CID 134557775

IUPAC(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
SMILESCC(=O)NCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccc(C)cc2)NC(=O)CNC1=O
InChIInChI=1S/C27H38N8O8/c1-15-3-5-17(6-4-15)11-20-27(43)32-13-23(39)33-18(25(28)41)9-10-29-21(37)8-7-19(26(42)31-14-24(40)35-20)34-22(38)12-30-16(2)36/h3-6,18-20H,7-14H2,1-2H3,(H2,28,41)(H,29,37)(H,30,36)(H,31,42)(H,32,43)(H,33,39)(H,34,38)(H,35,40)/t18-,19-,20+/m0/s1
InChIKeyQETCKHCGOJZXPA-SLFFLAALSA-N
MW602.65 g/mol
LogP-3.85
Rot. Bonds6

About (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

(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 (PubChem CID 134557775) has the molecular formula C27H38N8O8 and a molecular weight of 602.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134557775
Molecular FormulaC27H38N8O8
Molecular Weight602.65 g/mol
Exact Mass602.28
IUPAC Name(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
SMILESCC(=O)NCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccc(C)cc2)NC(=O)CNC1=O
InChIInChI=1S/C27H38N8O8/c1-15-3-5-17(6-4-15)11-20-27(43)32-13-23(39)33-18(25(28)41)9-10-29-21(37)8-7-19(26(42)31-14-24(40)35-20)34-22(38)12-30-16(2)36/h3-6,18-20H,7-14H2,1-2H3,(H2,28,41)(H,29,37)(H,30,36)(H,31,42)(H,32,43)(H,33,39)(H,34,38)(H,35,40)/t18-,19-,20+/m0/s1
InChIKeyQETCKHCGOJZXPA-SLFFLAALSA-N
XLogP-3.85
TPSA246.79 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 5-3.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
(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
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
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
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
(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
22-[(2-acetamidoacetyl)amino]-5-[(2-fluorophenyl)methyl]-1-(2-hydroxybutyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 91194220
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)NCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccc(C)cc2)NC(=O)CNC1=O.
What is the InChIKey of (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?
The InChIKey is QETCKHCGOJZXPA-SLFFLAALSA-N. The full InChI is InChI=1S/C27H38N8O8/c1-15-3-5-17(6-4-15)11-20-27(43)32-13-23(39)33-18(25(28)41)9-10-29-21(37)8-7-19(26(42)31-14-24(40)35-20)34-22(38)12-30-16(2)36/h3-6,18-20H,7-14H2,1-2H3,(H2,28,41)(H,29,37)(H,30,36)(H,31,42)(H,32,43)(H,33,39)(H,34,38)(H,35,40)/t18-,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.65 g/mol, XLogP of -3.85, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134557775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).