2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+)

C68H96InN21O17 — CID 56649392

About 2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+)

2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+) (PubChem CID 56649392) has the molecular formula C68H96InN21O17 and a molecular weight of 1590.55 g/mol. Its IUPAC name is 2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+)
• PubChem CID: 56649392
• Molecular Formula: C68H96InN21O17
• Molecular Weight: 1590.55 g/mol
• Exact Mass: 1589.63
• IUPAC Name: 2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+)
• SMILES: CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.[111In+3]
• InChI: InChI=1S/C68H99N21O17.In/c1-2-3-15-48(79-56(92)36-76-55(91)35-77-57(93)37-86-21-23-87(38-58(94)95)25-27-89(40-60(98)99)28-26-88(24-22-86)39-59(96)97)62(101)85-53-32-54(90)73-19-10-9-17-47(61(69)100)80-65(104)51(30-43-33-75-46-16-8-7-14-45(43)46)83-63(102)49(18-11-20-74-68(70)71)81-64(103)50(29-42-12-5-4-6-13-42)82-66(105)52(84-67(53)106)31-44-34-72-41-78-44;/h4-8,12-14,16,33-34,41,47-53,75H,2-3,9-11,15,17-32,35-40H2,1H3,(H2,69,100)(H,72,78)(H,73,90)(H,76,91)(H,77,93)(H,79,92)(H,80,104)(H,81,103)(H,82,105)(H,83,102)(H,84,106)(H,85,101)(H,94,95)(H,96,97)(H,98,99)(H4,70,71,74);/q;+3/p-3/t47-,48-,49-,50+,51-,52-,53-;/m0./s1/i;1-4
• InChIKey: XENKLGQZGHDCRL-GHQOQRDKSA-K
• XLogP: -9.95
• TPSA: 576.31 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.55
LogP ≤ 5	-9.95
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

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-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+)?

The IUPAC name of 2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+) (CID 56649392) is 2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+).

What is the SMILES notation for 2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+)?

The canonical SMILES for 2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+) is CCCC[C@H](NC(=O)CNC(=O)CNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.[111In+3].

What is the InChIKey of 2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+)?

The InChIKey is XENKLGQZGHDCRL-GHQOQRDKSA-K. The full InChI is InChI=1S/C68H99N21O17.In/c1-2-3-15-48(79-56(92)36-76-55(91)35-77-57(93)37-86-21-23-87(38-58(94)95)25-27-89(40-60(98)99)28-26-88(24-22-86)39-59(96)97)62(101)85-53-32-54(90)73-19-10-9-17-47(61(69)100)80-65(104)51(30-43-33-75-46-16-8-7-14-45(43)46)83-63(102)49(18-11-20-74-68(70)71)81-64(103)50(29-42-12-5-4-6-13-42)82-66(105)52(84-67(53)106)31-44-34-72-41-78-44;/h4-8,12-14,16,33-34,41,47-53,75H,2-3,9-11,15,17-32,35-40H2,1H3,(H2,69,100)(H,72,78)(H,73,90)(H,76,91)(H,77,93)(H,79,92)(H,80,104)(H,81,103)(H,82,105)(H,83,102)(H,84,106)(H,85,101)(H,94,95)(H,96,97)(H,98,99)(H4,70,71,74);/q;+3/p-3/t47-,48-,49-,50+,51-,52-,53-;/m0./s1/i;1-4.

What are the key properties of 2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+)?

2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+) has a molecular weight of 1590.55 g/mol, XLogP of -9.95, 29 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-[[2-[[(2S)-1-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-carbamoyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium-111(3+) is sourced from PubChem (CID 56649392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).