2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C85H131N13O25 — CID 123696917

About 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 123696917) has the molecular formula C85H131N13O25 and a molecular weight of 1735.05 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 123696917
• Molecular Formula: C85H131N13O25
• Molecular Weight: 1735.05 g/mol
• Exact Mass: 1733.94
• IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: CCCCCCOC(C)C1C2CC3NC(CC4NC5C(CC(O)C5C4C)C4NC(CC(N2)C1C)[C@@H](C)[C@@H]4CCC(=O)N(CC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)C(CC)C3C
• InChI: InChI=1S/C85H131N13O25/c1-8-10-11-12-27-123-52(7)82-50(5)64-31-63-49(4)60(84(90-63)61-30-68(99)83-51(6)65(91-85(61)83)32-66-59(9-2)48(3)62(88-66)33-67(82)89-64)21-22-71(102)98(36-69(100)86-55-17-13-53(14-18-55)28-57(96(44-78(115)116)45-79(117)118)34-92(38-72(103)104)23-25-94(40-74(107)108)41-75(109)110)37-70(101)87-56-19-15-54(16-20-56)29-58(97(46-80(119)120)47-81(121)122)35-93(39-73(105)106)24-26-95(42-76(111)112)43-77(113)114/h13-20,48-52,57-68,82-85,88-91,99H,8-12,21-47H2,1-7H3,(H,86,100)(H,87,101)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)/t48?,49-,50?,51?,52?,57?,58?,59?,60-,61?,62?,63?,64?,65?,66?,67?,68?,82?,83?,84?,85?/m0/s1
• InChIKey: NXGTYCCBRFYXJM-DLTAMIGHSA-N
• XLogP: 1.68
• TPSA: 548.53 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 53
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.05
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 123696917) is 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is CCCCCCOC(C)C1C2CC3NC(CC4NC5C(CC(O)C5C4C)C4NC(CC(N2)C1C)[C@@H](C)[C@@H]4CCC(=O)N(CC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)CC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)C(CC)C3C.

What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is NXGTYCCBRFYXJM-DLTAMIGHSA-N. The full InChI is InChI=1S/C85H131N13O25/c1-8-10-11-12-27-123-52(7)82-50(5)64-31-63-49(4)60(84(90-63)61-30-68(99)83-51(6)65(91-85(61)83)32-66-59(9-2)48(3)62(88-66)33-67(82)89-64)21-22-71(102)98(36-69(100)86-55-17-13-53(14-18-55)28-57(96(44-78(115)116)45-79(117)118)34-92(38-72(103)104)23-25-94(40-74(107)108)41-75(109)110)37-70(101)87-56-19-15-54(16-20-56)29-58(97(46-80(119)120)47-81(121)122)35-93(39-73(105)106)24-26-95(42-76(111)112)43-77(113)114/h13-20,48-52,57-68,82-85,88-91,99H,8-12,21-47H2,1-7H3,(H,86,100)(H,87,101)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)/t48?,49-,50?,51?,52?,57?,58?,59?,60-,61?,62?,63?,64?,65?,66?,67?,68?,82?,83?,84?,85?/m0/s1.

What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 1735.05 g/mol, XLogP of 1.68, 53 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[[2-[[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]anilino]-2-oxoethyl]-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosan-22-yl]propanoyl]amino]acetyl]amino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 123696917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).