[2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid

C60H106N16O28S5 — CID 172874598

About [2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid

[2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid (PubChem CID 172874598) has the molecular formula C60H106N16O28S5 and a molecular weight of 1659.93 g/mol. Its IUPAC name is [2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid.

Molecular Properties

• Compound Name: [2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid
• PubChem CID: 172874598
• Molecular Formula: C60H106N16O28S5
• Molecular Weight: 1659.93 g/mol
• Exact Mass: 1658.60
• IUPAC Name: [2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid
• SMILES: CCCCCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCNCS(=O)(=O)O)NC1=O)C(C)O
• InChI: InChI=1S/C60H106N16O28S5/c1-6-7-8-9-13-16-48(79)67-40(17-23-61-31-105(90,91)92)55(84)76-50(38(5)78)60(89)72-43(20-26-64-34-108(99,100)101)52(81)70-45-22-28-66-59(88)49(37(4)77)75-56(85)44(21-27-65-35-109(102,103)104)69-51(80)41(18-24-62-32-106(93,94)95)71-57(86)46(29-36(2)3)73-58(87)47(30-39-14-11-10-12-15-39)74-54(83)42(68-53(45)82)19-25-63-33-107(96,97)98/h10-12,14-15,36-38,40-47,49-50,61-65,77-78H,6-9,13,16-35H2,1-5H3,(H,66,88)(H,67,79)(H,68,82)(H,69,80)(H,70,81)(H,71,86)(H,72,89)(H,73,87)(H,74,83)(H,75,85)(H,76,84)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)
• InChIKey: KUGSXAGMRWSSBT-UHFFFAOYSA-N
• XLogP: -8.11
• TPSA: 692.56 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 28
• Rotatable Bonds: 44
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.93
LogP ≤ 5	-8.11
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid?

The IUPAC name of [2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid (CID 172874598) is [2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid.

What is the SMILES notation for [2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid?

The canonical SMILES for [2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid is CCCCCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCNCS(=O)(=O)O)NC1=O)C(C)O.

What is the InChIKey of [2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid?

The InChIKey is KUGSXAGMRWSSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H106N16O28S5/c1-6-7-8-9-13-16-48(79)67-40(17-23-61-31-105(90,91)92)55(84)76-50(38(5)78)60(89)72-43(20-26-64-34-108(99,100)101)52(81)70-45-22-28-66-59(88)49(37(4)77)75-56(85)44(21-27-65-35-109(102,103)104)69-51(80)41(18-24-62-32-106(93,94)95)71-57(86)46(29-36(2)3)73-58(87)47(30-39-14-11-10-12-15-39)74-54(83)42(68-53(45)82)19-25-63-33-107(96,97)98/h10-12,14-15,36-38,40-47,49-50,61-65,77-78H,6-9,13,16-35H2,1-5H3,(H,66,88)(H,67,79)(H,68,82)(H,69,80)(H,70,81)(H,71,86)(H,72,89)(H,73,87)(H,74,83)(H,75,85)(H,76,84)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104).

What are the key properties of [2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid?

[2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid has a molecular weight of 1659.93 g/mol, XLogP of -8.11, 44 rotatable bonds, 23 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-benzyl-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(octanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid is sourced from PubChem (CID 172874598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).