2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate

C96H70N12O24-8 — CID 101360826

About 2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate

2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate (PubChem CID 101360826) has the molecular formula C96H70N12O24-8 and a molecular weight of 1775.68 g/mol. Its IUPAC name is 2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate.

Molecular Properties

• Compound Name: 2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate
• PubChem CID: 101360826
• Molecular Formula: C96H70N12O24-8
• Molecular Weight: 1775.68 g/mol
• Exact Mass: 1774.47
• IUPAC Name: 2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate
• SMILES: O=C([O-])CN(CC(=O)[O-])C(=O)c1ccc(CNC(=O)c2ccc(-c3c4nc(c(-c5ccc(C(=O)NCc6ccc(C(=O)N(CC(=O)[O-])CC(=O)[O-])cc6)cc5)c5ccc([nH]5)c(-c5ccc(C(=O)NCc6ccc(C(=O)N(CC(=O)[O-])CC(=O)[O-])cc6)cc5)c5nc(c(-c6ccc(C(=O)NCc7ccc(C(=O)N(CC(=O)[O-])CC(=O)[O-])cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
• InChI: InChI=1S/C96H78N12O24/c109-77(110)45-105(46-78(111)112)93(129)65-9-1-53(2-10-65)41-97-89(125)61-25-17-57(18-26-61)85-69-33-35-71(101-69)86(58-19-27-62(28-20-58)90(126)98-42-54-3-11-66(12-4-54)94(130)106(47-79(113)114)48-80(115)116)73-37-39-75(103-73)88(60-23-31-64(32-24-60)92(128)100-44-56-7-15-68(16-8-56)96(132)108(51-83(121)122)52-84(123)124)76-40-38-74(104-76)87(72-36-34-70(85)102-72)59-21-29-63(30-22-59)91(127)99-43-55-5-13-67(14-6-55)95(131)107(49-81(117)118)50-82(119)120/h1-40,101,104H,41-52H2,(H,97,125)(H,98,126)(H,99,127)(H,100,128)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-8/b85-69-,85-70-,86-71-,86-73-,87-72-,87-74-,88-75-,88-76-
• InChIKey: NQDPREDLHUDSKA-GJRJBFALSA-F
• XLogP: -1.19
• TPSA: 576.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.68
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate?

The IUPAC name of 2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate (CID 101360826) is 2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate.

What is the SMILES notation for 2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate?

The canonical SMILES for 2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate is O=C([O-])CN(CC(=O)[O-])C(=O)c1ccc(CNC(=O)c2ccc(-c3c4nc(c(-c5ccc(C(=O)NCc6ccc(C(=O)N(CC(=O)[O-])CC(=O)[O-])cc6)cc5)c5ccc([nH]5)c(-c5ccc(C(=O)NCc6ccc(C(=O)N(CC(=O)[O-])CC(=O)[O-])cc6)cc5)c5nc(c(-c6ccc(C(=O)NCc7ccc(C(=O)N(CC(=O)[O-])CC(=O)[O-])cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1.

What is the InChIKey of 2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate?

The InChIKey is NQDPREDLHUDSKA-GJRJBFALSA-F. The full InChI is InChI=1S/C96H78N12O24/c109-77(110)45-105(46-78(111)112)93(129)65-9-1-53(2-10-65)41-97-89(125)61-25-17-57(18-26-61)85-69-33-35-71(101-69)86(58-19-27-62(28-20-58)90(126)98-42-54-3-11-66(12-4-54)94(130)106(47-79(113)114)48-80(115)116)73-37-39-75(103-73)88(60-23-31-64(32-24-60)92(128)100-44-56-7-15-68(16-8-56)96(132)108(51-83(121)122)52-84(123)124)76-40-38-74(104-76)87(72-36-34-70(85)102-72)59-21-29-63(30-22-59)91(127)99-43-55-5-13-67(14-6-55)95(131)107(49-81(117)118)50-82(119)120/h1-40,101,104H,41-52H2,(H,97,125)(H,98,126)(H,99,127)(H,100,128)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-8/b85-69-,85-70-,86-71-,86-73-,87-72-,87-74-,88-75-,88-76-.

What are the key properties of 2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate?

2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate has a molecular weight of 1775.68 g/mol, XLogP of -1.19, 36 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxylatomethyl-[4-[[[4-[10,15,20-tris[4-[[4-[bis(carboxylatomethyl)carbamoyl]phenyl]methylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]benzoyl]amino]acetate is sourced from PubChem (CID 101360826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).