actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid

C75H114AcN22O17 — CID 169033593

About actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid

actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid (PubChem CID 169033593) has the molecular formula C75H114AcN22O17 and a molecular weight of 1820.90 g/mol. Its IUPAC name is actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid.

Molecular Properties

• Compound Name: actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
• PubChem CID: 169033593
• Molecular Formula: C75H114AcN22O17
• Molecular Weight: 1820.90 g/mol
• Exact Mass: 1819.90
• IUPAC Name: actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
• SMILES: [225Ac].[H]/N=C(/O)CN1CCOCCN(CC(=O)O)CCN(CC(=O)NC2CCN(CC(=O)N[C@@H](CCCC)C(=O)N[C@H]3CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)CC2)CCOCCN(CC(=O)O)CC1
• InChI: InChI=1S/C75H114N22O17.Ac/c1-2-3-15-56(86-65(101)45-93-23-19-51(20-24-93)85-64(100)44-95-26-28-97(47-67(104)105)32-35-113-33-29-94(43-62(76)98)25-27-96(46-66(102)103)31-36-114-34-30-95)69(107)92-61-40-63(99)81-21-10-9-17-55(68(77)106)87-72(110)59(38-50-41-83-54-16-8-7-14-53(50)54)90-70(108)57(18-11-22-82-75(78)79)88-71(109)58(37-49-12-5-4-6-13-49)89-73(111)60(91-74(61)112)39-52-42-80-48-84-52;/h4-8,12-14,16,41-42,48,51,55-61,83H,2-3,9-11,15,17-40,43-47H2,1H3,(H2,76,98)(H2,77,106)(H,80,84)(H,81,99)(H,85,100)(H,86,101)(H,87,110)(H,88,109)(H,89,111)(H,90,108)(H,91,112)(H,92,107)(H,102,103)(H,104,105)(H4,78,79,82);/t55-,56-,57-,58+,59-,60-,61-;/m0./s1/i;1-2
• InChIKey: OQHHTMZWQDPIRX-LXNOXTAWSA-N
• XLogP: -3.73
• TPSA: 567.20 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1820.90
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

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 actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid?

The IUPAC name of actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid (CID 169033593) is actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid.

What is the SMILES notation for actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid?

The canonical SMILES for actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid is [225Ac].[H]/N=C(/O)CN1CCOCCN(CC(=O)O)CCN(CC(=O)NC2CCN(CC(=O)N[C@@H](CCCC)C(=O)N[C@H]3CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)CC2)CCOCCN(CC(=O)O)CC1.

What is the InChIKey of actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid?

The InChIKey is OQHHTMZWQDPIRX-LXNOXTAWSA-N. The full InChI is InChI=1S/C75H114N22O17.Ac/c1-2-3-15-56(86-65(101)45-93-23-19-51(20-24-93)85-64(100)44-95-26-28-97(47-67(104)105)32-35-113-33-29-94(43-62(76)98)25-27-96(46-66(102)103)31-36-114-34-30-95)69(107)92-61-40-63(99)81-21-10-9-17-55(68(77)106)87-72(110)59(38-50-41-83-54-16-8-7-14-53(50)54)90-70(108)57(18-11-22-82-75(78)79)88-71(109)58(37-49-12-5-4-6-13-49)89-73(111)60(91-74(61)112)39-52-42-80-48-84-52;/h4-8,12-14,16,41-42,48,51,55-61,83H,2-3,9-11,15,17-40,43-47H2,1H3,(H2,76,98)(H2,77,106)(H,80,84)(H,81,99)(H,85,100)(H,86,101)(H,87,110)(H,88,109)(H,89,111)(H,90,108)(H,91,112)(H,92,107)(H,102,103)(H,104,105)(H4,78,79,82);/t55-,56-,57-,58+,59-,60-,61-;/m0./s1/i;1-2.

What are the key properties of actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid?

actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid has a molecular weight of 1820.90 g/mol, XLogP of -3.73, 28 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for actinium-225;2-[16-[2-[[1-[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]piperidin-4-yl]amino]-2-oxoethyl]-13-(carboxymethyl)-7-(2-hydroxy-2-iminoethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid is sourced from PubChem (CID 169033593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).