2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid

C59H84N12O12 — CID 176823936

About 2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid

2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid (PubChem CID 176823936) has the molecular formula C59H84N12O12 and a molecular weight of 1153.39 g/mol. Its IUPAC name is 2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid
• PubChem CID: 176823936
• Molecular Formula: C59H84N12O12
• Molecular Weight: 1153.39 g/mol
• Exact Mass: 1152.63
• IUPAC Name: 2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid
• SMILES: CCN(CCN(C)CC(=O)O)CC(=O)NCCCCCCNC(=O)C[C@H]1C(=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)N[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C59H84N12O12/c1-5-71(30-29-69(3)37-52(76)77)36-51(75)62-28-16-7-6-15-27-61-50(74)34-49-57(81)66-46(31-40-22-24-42(73)25-23-40)55(79)65-47(33-41-35-63-44-20-12-11-19-43(41)44)56(80)64-45(21-13-14-26-60)54(78)68-53(38(2)72)58(82)67-48(59(83)70(49)4)32-39-17-9-8-10-18-39/h8-12,17-20,22-25,35,38,45-49,53,63,72-73H,5-7,13-16,21,26-34,36-37,60H2,1-4H3,(H,61,74)(H,62,75)(H,64,80)(H,65,79)(H,66,81)(H,67,82)(H,68,78)(H,76,77)/t38-,45+,46+,47-,48+,49+,53+/m1/s1
• InChIKey: PJOVJNXSNXVUPO-GRKBOJGXSA-N
• XLogP: 0.20
• TPSA: 350.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.39
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid?

The IUPAC name of 2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid (CID 176823936) is 2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid.

What is the SMILES notation for 2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid?

The canonical SMILES for 2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid is CCN(CCN(C)CC(=O)O)CC(=O)NCCCCCCNC(=O)C[C@H]1C(=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)N[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid?

The InChIKey is PJOVJNXSNXVUPO-GRKBOJGXSA-N. The full InChI is InChI=1S/C59H84N12O12/c1-5-71(30-29-69(3)37-52(76)77)36-51(75)62-28-16-7-6-15-27-61-50(74)34-49-57(81)66-46(31-40-22-24-42(73)25-23-40)55(79)65-47(33-41-35-63-44-20-12-11-19-43(41)44)56(80)64-45(21-13-14-26-60)54(78)68-53(38(2)72)58(82)67-48(59(83)70(49)4)32-39-17-9-8-10-18-39/h8-12,17-20,22-25,35,38,45-49,53,63,72-73H,5-7,13-16,21,26-34,36-37,60H2,1-4H3,(H,61,74)(H,62,75)(H,64,80)(H,65,79)(H,66,81)(H,67,82)(H,68,78)(H,76,77)/t38-,45+,46+,47-,48+,49+,53+/m1/s1.

What are the key properties of 2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid?

2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid has a molecular weight of 1153.39 g/mol, XLogP of 0.20, 28 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[6-[[2-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-14-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetic acid is sourced from PubChem (CID 176823936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).