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

C99H153N27O25 — CID 158412605

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

2-[3-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propyl]guanidine;2-[[2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 158412605) has the molecular formula C99H153N27O25 and a molecular weight of 2121.48 g/mol. Its IUPAC name is 2-[3-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propyl]guanidine;2-[[2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propyl]guanidine;2-[[2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 158412605
• Molecular Formula: C99H153N27O25
• Molecular Weight: 2121.48 g/mol
• Exact Mass: 2120.15
• IUPAC Name: 2-[3-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propyl]guanidine;2-[[2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
• SMILES: CCCC[C@H](NC(=O)[C@H](CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)NC(=O)CN(CC(=O)O)CC(=O)O)C(C)=O.CN[C@H]1CCC(=O)NCCCC[C@@H](C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C55H92N16O17.C44H61N11O8/c1-3-4-18-39(37(2)73)64-54(85)42(62-48(77)31-71(32-50(79)80)33-51(81)82)29-60-52(83)41(27-38-28-57-36-61-38)66-53(84)40(21-22-44(56)74)65-55(86)43(34-72)63-47(76)30-59-49(78)35-88-26-25-87-24-23-58-46(75)20-17-15-13-11-9-7-5-6-8-10-12-14-16-19-45-67-69-70-68-45;1-26(56)31-14-8-9-19-48-38(58)18-17-34(47-2)43(63)55-25-29(57)23-37(55)42(62)54-35(21-27-11-4-3-5-12-27)40(60)52-33(16-10-20-49-44(45)46)39(59)53-36(41(61)51-31)22-28-24-50-32-15-7-6-13-30(28)32/h28,36,39-43,72H,3-27,29-35H2,1-2H3,(H2,56,74)(H,57,61)(H,58,75)(H,59,78)(H,60,83)(H,62,77)(H,63,76)(H,64,85)(H,65,86)(H,66,84)(H,79,80)(H,81,82)(H,67,68,69,70);3-7,11-13,15,24,29,31,33-37,47,50,57H,8-10,14,16-23,25H2,1-2H3,(H,48,58)(H,51,61)(H,52,60)(H,53,59)(H,54,62)(H4,45,46,49)/t39-,40-,41-,42-,43-;29-,31+,33+,34+,35-,36+,37+/m01/s1
• InChIKey: GZMMZXHXBIJWBF-RUDYLVNNSA-N
• XLogP: -3.35
• TPSA: 787.96 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 30
• Rotatable Bonds: 63
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.48
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	30

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

The IUPAC name of 2-[3-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propyl]guanidine;2-[[2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (CID 158412605) is 2-[3-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propyl]guanidine;2-[[2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

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

The canonical SMILES for 2-[3-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propyl]guanidine;2-[[2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is CCCC[C@H](NC(=O)[C@H](CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)NC(=O)CN(CC(=O)O)CC(=O)O)C(C)=O.CN[C@H]1CCC(=O)NCCCC[C@@H](C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

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

The InChIKey is GZMMZXHXBIJWBF-RUDYLVNNSA-N. The full InChI is InChI=1S/C55H92N16O17.C44H61N11O8/c1-3-4-18-39(37(2)73)64-54(85)42(62-48(77)31-71(32-50(79)80)33-51(81)82)29-60-52(83)41(27-38-28-57-36-61-38)66-53(84)40(21-22-44(56)74)65-55(86)43(34-72)63-47(76)30-59-49(78)35-88-26-25-87-24-23-58-46(75)20-17-15-13-11-9-7-5-6-8-10-12-14-16-19-45-67-69-70-68-45;1-26(56)31-14-8-9-19-48-38(58)18-17-34(47-2)43(63)55-25-29(57)23-37(55)42(62)54-35(21-27-11-4-3-5-12-27)40(60)52-33(16-10-20-49-44(45)46)39(59)53-36(41(61)51-31)22-28-24-50-32-15-7-6-13-30(28)32/h28,36,39-43,72H,3-27,29-35H2,1-2H3,(H2,56,74)(H,57,61)(H,58,75)(H,59,78)(H,60,83)(H,62,77)(H,63,76)(H,64,85)(H,65,86)(H,66,84)(H,79,80)(H,81,82)(H,67,68,69,70);3-7,11-13,15,24,29,31,33-37,47,50,57H,8-10,14,16-23,25H2,1-2H3,(H,48,58)(H,51,61)(H,52,60)(H,53,59)(H,54,62)(H4,45,46,49)/t39-,40-,41-,42-,43-;29-,31+,33+,34+,35-,36+,37+/m01/s1.

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

2-[3-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propyl]guanidine;2-[[2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 2121.48 g/mol, XLogP of -3.35, 63 rotatable bonds, 24 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-3-(methylamino)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propyl]guanidine;2-[[2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 158412605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).