2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid

C58H78N14O14 — CID 88899570

About 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid (PubChem CID 88899570) has the molecular formula C58H78N14O14 and a molecular weight of 1195.35 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid
• PubChem CID: 88899570
• Molecular Formula: C58H78N14O14
• Molecular Weight: 1195.35 g/mol
• Exact Mass: 1194.58
• IUPAC Name: 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid
• SMILES: CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=O)c1ccc(CNC(=O)CNCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)cc1
• InChI: InChI=1S/C58H78N14O14/c1-70-47(9-5-20-63-53(82)41-16-10-38(11-17-41)31-65-48(74)32-61-22-24-71(35-51(78)79)26-27-72(36-52(80)81)25-23-62-34-50(76)77)56(85)68-44(8-4-21-64-58(59)60)55(84)69-45(30-39-12-15-40-6-2-3-7-42(40)28-39)54(83)66-33-49(75)67-46(57(70)86)29-37-13-18-43(73)19-14-37/h2-3,6-7,10-19,28,44-47,61-62,73H,4-5,8-9,20-27,29-36H2,1H3,(H,63,82)(H,65,74)(H,66,83)(H,67,75)(H,68,85)(H,69,84)(H,76,77)(H,78,79)(H,80,81)(H4,59,60,64)/t44-,45-,46+,47+/m0/s1
• InChIKey: BUYVCTWXZYBBRD-YODRRRGSSA-N
• XLogP: -2.34
• TPSA: 421.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.35
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid (CID 88899570) is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid is CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=O)c1ccc(CNC(=O)CNCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)cc1.

What is the InChIKey of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid?

The InChIKey is BUYVCTWXZYBBRD-YODRRRGSSA-N. The full InChI is InChI=1S/C58H78N14O14/c1-70-47(9-5-20-63-53(82)41-16-10-38(11-17-41)31-65-48(74)32-61-22-24-71(35-51(78)79)26-27-72(36-52(80)81)25-23-62-34-50(76)77)56(85)68-44(8-4-21-64-58(59)60)55(84)69-45(30-39-12-15-40-6-2-3-7-42(40)28-39)54(83)66-33-49(75)67-46(57(70)86)29-37-13-18-43(73)19-14-37/h2-3,6-7,10-19,28,44-47,61-62,73H,4-5,8-9,20-27,29-36H2,1H3,(H,63,82)(H,65,74)(H,66,83)(H,67,75)(H,68,85)(H,69,84)(H,76,77)(H,78,79)(H,80,81)(H4,59,60,64)/t44-,45-,46+,47+/m0/s1.

What are the key properties of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid?

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid has a molecular weight of 1195.35 g/mol, XLogP of -2.34, 32 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetic acid is sourced from PubChem (CID 88899570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).