2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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

C56H103N16O14+5 — CID 129320483

About 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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 129320483) has the molecular formula C56H103N16O14+5 and a molecular weight of 1224.54 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-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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: 129320483
• Molecular Formula: C56H103N16O14+5
• Molecular Weight: 1224.54 g/mol
• Exact Mass: 1223.78
• IUPAC Name: 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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: CC[C@@H](C)CCC(O)CC(=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/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)38(17-23-59)64-50(41)80/h8-12,30-33,35-43,45-46,73-75H,7,13-29,57-61H2,1-6H3,(H,62,85)(H,63,76)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,69,84)(H,70,79)(H,71,82)(H,72,81)/p+5/t31-,32-,33-,35?,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1
• InChIKey: VXKUKGSGMZZTDI-JHFUZREUSA-S
• XLogP: -9.86
• TPSA: 518.99 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.54
LogP ≤ 5	-9.86
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	14

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-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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 129320483) is 2-[(2S,5R,8S,11S,14S,17S,22S)-22-[[(2S)-4-azaniumyl-2-[[(2S,3R)-2-[[(2S)-4-azaniumyl-2-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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 CC[C@@H](C)CCC(O)CC(=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-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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 VXKUKGSGMZZTDI-JHFUZREUSA-S. The full InChI is InChI=1S/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)38(17-23-59)64-50(41)80/h8-12,30-33,35-43,45-46,73-75H,7,13-29,57-61H2,1-6H3,(H,62,85)(H,63,76)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,69,84)(H,70,79)(H,71,82)(H,72,81)/p+5/t31-,32-,33-,35?,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-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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 1224.54 g/mol, XLogP of -9.86, 29 rotatable bonds, 19 hydrogen bond donors, and 14 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-[[(6R)-3-hydroxy-6-methyloctanoyl]amino]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 129320483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).