2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium

C56H103N16O13+5 — CID 129320326

About 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium

2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium (PubChem CID 129320326) has the molecular formula C56H103N16O13+5 and a molecular weight of 1208.54 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium
• PubChem CID: 129320326
• Molecular Formula: C56H103N16O13+5
• Molecular Weight: 1208.54 g/mol
• Exact Mass: 1207.79
• IUPAC Name: 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium
• SMILES: CCCCCCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O
• InChI: InChI=1S/C56H98N16O13/c1-6-7-8-9-10-14-17-44(75)63-36(18-24-57)51(80)72-46(34(5)74)56(85)68-39(21-27-60)48(77)67-41-23-29-62-55(84)45(33(4)73)71-52(81)40(22-28-61)65-47(76)37(19-25-58)66-53(82)42(30-32(2)3)69-54(83)43(31-35-15-12-11-13-16-35)70-49(78)38(20-26-59)64-50(41)79/h11-13,15-16,32-34,36-43,45-46,73-74H,6-10,14,17-31,57-61H2,1-5H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/p+5/t33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1
• InChIKey: RGUCBEFVOXUBFX-KKUCYLEMSA-S
• XLogP: -8.68
• TPSA: 498.76 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.54
LogP ≤ 5	-8.68
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium?

The IUPAC name of 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium (CID 129320326) is 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium.

What is the SMILES notation for 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium?

The canonical SMILES for 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium is CCCCCCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.

What is the InChIKey of 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium?

The InChIKey is RGUCBEFVOXUBFX-KKUCYLEMSA-S. The full InChI is InChI=1S/C56H98N16O13/c1-6-7-8-9-10-14-17-44(75)63-36(18-24-57)51(80)72-46(34(5)74)56(85)68-39(21-27-60)48(77)67-41-23-29-62-55(84)45(33(4)73)71-52(81)40(22-28-61)65-47(76)37(19-25-58)66-53(82)42(30-32(2)3)69-54(83)43(31-35-15-12-11-13-16-35)70-49(78)38(20-26-59)64-50(41)79/h11-13,15-16,32-34,36-43,45-46,73-74H,6-10,14,17-31,57-61H2,1-5H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/p+5/t33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1.

What are the key properties of 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium?

2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium has a molecular weight of 1208.54 g/mol, XLogP of -8.68, 30 rotatable bonds, 18 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-11,14-bis(2-azaniumylethyl)-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylazanium is sourced from PubChem (CID 129320326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).