2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid

C59H79N15O15 — CID 88893119

About 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid

2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid (PubChem CID 88893119) has the molecular formula C59H79N15O15 and a molecular weight of 1238.37 g/mol. Its IUPAC name is 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid
• PubChem CID: 88893119
• Molecular Formula: C59H79N15O15
• Molecular Weight: 1238.37 g/mol
• Exact Mass: 1237.59
• IUPAC Name: 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]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(NC(=O)CNC(=O)CN(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)cc1
• InChI: InChI=1S/C59H79N15O15/c1-72-47(9-5-20-64-54(85)40-14-16-42(17-15-40)68-48(76)31-66-50(78)35-73(24-22-62-33-51(79)80)26-27-74(36-53(83)84)25-23-63-34-52(81)82)57(88)70-44(8-4-21-65-59(60)61)56(87)71-45(30-38-10-13-39-6-2-3-7-41(39)28-38)55(86)67-32-49(77)69-46(58(72)89)29-37-11-18-43(75)19-12-37/h2-3,6-7,10-19,28,44-47,62-63,75H,4-5,8-9,20-27,29-36H2,1H3,(H,64,85)(H,66,78)(H,67,86)(H,68,76)(H,69,77)(H,70,88)(H,71,87)(H,79,80)(H,81,82)(H,83,84)(H4,60,61,65)/t44-,45-,46+,47+/m0/s1
• InChIKey: KKMXENOVPJCBFY-YODRRRGSSA-N
• XLogP: -2.90
• TPSA: 451.08 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.37
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid?

The IUPAC name of 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid (CID 88893119) is 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid.

What is the SMILES notation for 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid?

The canonical SMILES for 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]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(NC(=O)CNC(=O)CN(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)cc1.

What is the InChIKey of 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid?

The InChIKey is KKMXENOVPJCBFY-YODRRRGSSA-N. The full InChI is InChI=1S/C59H79N15O15/c1-72-47(9-5-20-64-54(85)40-14-16-42(17-15-40)68-48(76)31-66-50(78)35-73(24-22-62-33-51(79)80)26-27-74(36-53(83)84)25-23-63-34-52(81)82)57(88)70-44(8-4-21-65-59(60)61)56(87)71-45(30-38-10-13-39-6-2-3-7-41(39)28-38)55(86)67-32-49(77)69-46(58(72)89)29-37-11-18-43(75)19-12-37/h2-3,6-7,10-19,28,44-47,62-63,75H,4-5,8-9,20-27,29-36H2,1H3,(H,64,85)(H,66,78)(H,67,86)(H,68,76)(H,69,77)(H,70,88)(H,71,87)(H,79,80)(H,81,82)(H,83,84)(H4,60,61,65)/t44-,45-,46+,47+/m0/s1.

What are the key properties of 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid?

2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid has a molecular weight of 1238.37 g/mol, XLogP of -2.90, 33 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-[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]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid is sourced from PubChem (CID 88893119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).