(21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

C100H159N29O25 — CID 159531883

About (21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

(21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 159531883) has the molecular formula C100H159N29O25 and a molecular weight of 2167.55 g/mol. Its IUPAC name is (21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: (21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 159531883
• Molecular Formula: C100H159N29O25
• Molecular Weight: 2167.55 g/mol
• Exact Mass: 2166.21
• IUPAC Name: (21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
• SMILES: CCCCC(NC(=O)C(CCCCNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCC1=NNNN1)C(=O)NC.NC(=O)C1CCCCNC(=O)CCC(N)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1
• InChI: InChI=1S/C58H101N17O17.C42H58N12O8/c1-3-4-20-41(54(86)60-2)67-55(87)42(21-18-19-26-62-50(80)34-75(35-52(82)83)36-53(84)85)68-57(89)44(31-40-32-61-39-65-40)70-56(88)43(24-25-46(59)77)69-58(90)45(37-76)66-49(79)33-64-51(81)38-92-30-29-91-28-27-63-48(78)23-17-15-13-11-9-7-5-6-8-10-12-14-16-22-47-71-73-74-72-47;43-28-15-16-35(56)47-17-7-6-13-30(36(44)57)50-39(60)33(20-25-22-49-29-12-5-4-11-27(25)29)52-37(58)31(14-8-18-48-42(45)46)51-38(59)32(19-24-9-2-1-3-10-24)53-40(61)34-21-26(55)23-54(34)41(28)62/h32,39,41-45,73-74,76H,3-31,33-38H2,1-2H3,(H2,59,77)(H,60,86)(H,61,65)(H,62,80)(H,63,78)(H,64,81)(H,66,79)(H,67,87)(H,68,89)(H,69,90)(H,70,88)(H,71,72)(H,82,83)(H,84,85);1-5,9-12,22,26,28,30-34,49,55H,6-8,13-21,23,43H2,(H2,44,57)(H,47,56)(H,50,60)(H,51,59)(H,52,58)(H,53,61)(H4,45,46,48)/t;26-,28?,30?,31?,32-,33?,34+/m.1/s1
• InChIKey: MDCHHEZVZAVDGQ-KINWEASSSA-N
• XLogP: -4.83
• TPSA: 833.99 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 31
• Rotatable Bonds: 65
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2167.55
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of (21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (CID 159531883) is (21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for (21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for (21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is CCCCC(NC(=O)C(CCCCNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCC1=NNNN1)C(=O)NC.NC(=O)C1CCCCNC(=O)CCC(N)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1.

What is the InChIKey of (21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is MDCHHEZVZAVDGQ-KINWEASSSA-N. The full InChI is InChI=1S/C58H101N17O17.C42H58N12O8/c1-3-4-20-41(54(86)60-2)67-55(87)42(21-18-19-26-62-50(80)34-75(35-52(82)83)36-53(84)85)68-57(89)44(31-40-32-61-39-65-40)70-56(88)43(24-25-46(59)77)69-58(90)45(37-76)66-49(79)33-64-51(81)38-92-30-29-91-28-27-63-48(78)23-17-15-13-11-9-7-5-6-8-10-12-14-16-22-47-71-73-74-72-47;43-28-15-16-35(56)47-17-7-6-13-30(36(44)57)50-39(60)33(20-25-22-49-29-12-5-4-11-27(25)29)52-37(58)31(14-8-18-48-42(45)46)51-38(59)32(19-24-9-2-1-3-10-24)53-40(61)34-21-26(55)23-54(34)41(28)62/h32,39,41-45,73-74,76H,3-31,33-38H2,1-2H3,(H2,59,77)(H,60,86)(H,61,65)(H,62,80)(H,63,78)(H,64,81)(H,66,79)(H,67,87)(H,68,89)(H,69,90)(H,70,88)(H,71,72)(H,82,83)(H,84,85);1-5,9-12,22,26,28,30-34,49,55H,6-8,13-21,23,43H2,(H2,44,57)(H,47,56)(H,50,60)(H,51,59)(H,52,58)(H,53,61)(H4,45,46,48)/t;26-,28?,30?,31?,32-,33?,34+/m.1/s1.

What are the key properties of (21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

(21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 2167.55 g/mol, XLogP of -4.83, 65 rotatable bonds, 28 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (21R,24S,26R)-3-amino-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide;2-[[2-[[5-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[16-(2,3-dihydro-1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-[[1-(methylamino)-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 159531883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).