2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

C46H65BrN8O8 — CID 73316527

IUPAC2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2c[nH]c3ccc(Br)cc23)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O)C(=O)O
InChIInChI=1S/C46H65BrN8O8/c1-8-28(6)39(45(61)62)54-46(63)53-34-16-12-13-19-48-40(56)36(22-29-14-10-9-11-15-29)51-43(59)38(23-30-25-49-33-18-17-31(47)24-32(30)33)55(7)44(60)37(21-27(4)5)52-42(58)35(20-26(2)3)50-41(34)57/h9-11,14-15,17-18,24-28,34-39,49H,8,12-13,16,19-23H2,1-7H3,(H,48,56)(H,50,57)(H,51,59)(H,52,58)(H,61,62)(H2,53,54,63)
InChIKeyVFNUKKNFMAPZIA-UHFFFAOYSA-N
MW937.98 g/mol
LogP4.56
Rot. Bonds13

About 2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid

2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 73316527) has the molecular formula C46H65BrN8O8 and a molecular weight of 937.98 g/mol. Its IUPAC name is 2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
PubChem CID73316527
Molecular FormulaC46H65BrN8O8
Molecular Weight937.98 g/mol
Exact Mass936.41
IUPAC Name2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NC1CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2c[nH]c3ccc(Br)cc23)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O)C(=O)O
InChIInChI=1S/C46H65BrN8O8/c1-8-28(6)39(45(61)62)54-46(63)53-34-16-12-13-19-48-40(56)36(22-29-14-10-9-11-15-29)51-43(59)38(23-30-25-49-33-18-17-31(47)24-32(30)33)55(7)44(60)37(21-27(4)5)52-42(58)35(20-26(2)3)50-41(34)57/h9-11,14-15,17-18,24-28,34-39,49H,8,12-13,16,19-23H2,1-7H3,(H,48,56)(H,50,57)(H,51,59)(H,52,58)(H,61,62)(H2,53,54,63)
InChIKeyVFNUKKNFMAPZIA-UHFFFAOYSA-N
XLogP4.56
TPSA230.93 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.98
LogP ≤ 54.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid (CID 73316527) is 2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)NC1CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2c[nH]c3ccc(Br)cc23)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O)C(=O)O.
What is the InChIKey of 2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
The InChIKey is VFNUKKNFMAPZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H65BrN8O8/c1-8-28(6)39(45(61)62)54-46(63)53-34-16-12-13-19-48-40(56)36(22-29-14-10-9-11-15-29)51-43(59)38(23-30-25-49-33-18-17-31(47)24-32(30)33)55(7)44(60)37(21-27(4)5)52-42(58)35(20-26(2)3)50-41(34)57/h9-11,14-15,17-18,24-28,34-39,49H,8,12-13,16,19-23H2,1-7H3,(H,48,56)(H,50,57)(H,51,59)(H,52,58)(H,61,62)(H2,53,54,63).
What are the key properties of 2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid?
2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 937.98 g/mol, XLogP of 4.56, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 73316527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).