[11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate

C66H95CuN14O18PS2 — CID 62707399

About [11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate

[11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate (PubChem CID 62707399) has the molecular formula C66H95CuN14O18PS2 and a molecular weight of 1531.60 g/mol. Its IUPAC name is [11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate.

Molecular Properties

• Compound Name: [11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate
• PubChem CID: 62707399
• Molecular Formula: C66H95CuN14O18PS2
• Molecular Weight: 1531.60 g/mol
• Exact Mass: 1530.54
• IUPAC Name: [11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate
• SMILES: CC(=O)[O-].C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCCN3CCN(CCCN(CP(=O)([O-])O)CC3)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.[64Cu+2]
• InChI: InChI=1S/C64H93N14O16PS2.C2H4O2.Cu/c1-40(79)55-63(89)72-53(62(88)74-56(41(2)80)64(90)91)38-97-96-37-52(71-58(84)49(32-42-12-4-3-5-13-42)67-54(82)36-77-24-10-22-76-27-26-75(28-30-77)23-11-25-78(31-29-76)39-95(92,93)94)61(87)69-50(33-43-17-19-45(81)20-18-43)59(85)70-51(34-44-35-66-47-15-7-6-14-46(44)47)60(86)68-48(57(83)73-55)16-8-9-21-65;1-2(3)4;/h3-7,12-15,17-20,35,40-41,48-53,55-56,66,79-81H,8-11,16,21-34,36-39,65H2,1-2H3,(H,67,82)(H,68,86)(H,69,87)(H,70,85)(H,71,84)(H,72,89)(H,73,83)(H,74,88)(H,90,91)(H2,92,93,94);1H3,(H,3,4);/q;;+2/p-2/t40-,41-,48+,49+,50+,51-,52+,53+,55+,56+;;/m1../s1/i;;1+0
• InChIKey: SPXJUYFMTKQSDC-PGTSIOKNSA-L
• XLogP: -3.58
• TPSA: 486.05 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.60
LogP ≤ 5	-3.58
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate?

The IUPAC name of [11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate (CID 62707399) is [11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate.

What is the SMILES notation for [11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate?

The canonical SMILES for [11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate is CC(=O)[O-].C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCCN3CCN(CCCN(CP(=O)([O-])O)CC3)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.[64Cu+2].

What is the InChIKey of [11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate?

The InChIKey is SPXJUYFMTKQSDC-PGTSIOKNSA-L. The full InChI is InChI=1S/C64H93N14O16PS2.C2H4O2.Cu/c1-40(79)55-63(89)72-53(62(88)74-56(41(2)80)64(90)91)38-97-96-37-52(71-58(84)49(32-42-12-4-3-5-13-42)67-54(82)36-77-24-10-22-76-27-26-75(28-30-77)23-11-25-78(31-29-76)39-95(92,93)94)61(87)69-50(33-43-17-19-45(81)20-18-43)59(85)70-51(34-44-35-66-47-15-7-6-14-46(44)47)60(86)68-48(57(83)73-55)16-8-9-21-65;1-2(3)4;/h3-7,12-15,17-20,35,40-41,48-53,55-56,66,79-81H,8-11,16,21-34,36-39,65H2,1-2H3,(H,67,82)(H,68,86)(H,69,87)(H,70,85)(H,71,84)(H,72,89)(H,73,83)(H,74,88)(H,90,91)(H2,92,93,94);1H3,(H,3,4);/q;;+2/p-2/t40-,41-,48+,49+,50+,51-,52+,53+,55+,56+;;/m1../s1/i;;1+0.

What are the key properties of [11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate?

[11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate has a molecular weight of 1531.60 g/mol, XLogP of -3.58, 22 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [11-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl-hydroxyphosphinate;copper-64(2+);acetate is sourced from PubChem (CID 62707399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).