[amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide

C74H112N25O19- — CID 163975336

About [amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide

[amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide (PubChem CID 163975336) has the molecular formula C74H112N25O19- and a molecular weight of 1655.87 g/mol. Its IUPAC name is [amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide.

Molecular Properties

• Compound Name: [amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide
• PubChem CID: 163975336
• Molecular Formula: C74H112N25O19-
• Molecular Weight: 1655.87 g/mol
• Exact Mass: 1654.86
• IUPAC Name: [amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide
• 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](C=O)NC(=O)CNC(=O)COCCOCCNN)N(C)C)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNN([NH-])N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C74H112N25O19/c1-4-5-17-50(92-73(115)59(97(2)3)37-84-65(107)56(33-45-36-80-42-85-45)95-68(110)52(21-23-60(75)102)91-71(113)57(40-100)88-62(104)38-83-63(105)41-118-30-29-117-28-27-86-77)66(108)93-53-22-24-61(103)81-25-12-11-19-49(64(76)106)89-70(112)55(32-44-35-82-48-18-10-9-16-47(44)48)94-67(109)51(20-13-26-87-99(78)79)90-69(111)54(31-43-14-7-6-8-15-43)96-72(114)58-34-46(101)39-98(58)74(53)116/h6-10,14-16,18,35-36,40,42,46,49-59,78,82,86-87,101H,4-5,11-13,17,19-34,37-39,41,77,79H2,1-3H3,(H2,75,102)(H2,76,106)(H,80,85)(H,81,103)(H,83,105)(H,84,107)(H,88,104)(H,89,112)(H,90,111)(H,91,113)(H,92,115)(H,93,108)(H,94,109)(H,95,110)(H,96,114)/q-1/t46-,49+,50+,51+,52+,53+,54-,55+,56+,57+,58+,59+/m1/s1
• InChIKey: IXPLWXFAKIRSAF-YVOZNTHLSA-N
• XLogP: -7.45
• TPSA: 662.30 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.87
LogP ≤ 5	-7.45
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide?

The IUPAC name of [amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide (CID 163975336) is [amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide.

What is the SMILES notation for [amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide?

The canonical SMILES for [amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide 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](C=O)NC(=O)CNC(=O)COCCOCCNN)N(C)C)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNN([NH-])N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of [amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide?

The InChIKey is IXPLWXFAKIRSAF-YVOZNTHLSA-N. The full InChI is InChI=1S/C74H112N25O19/c1-4-5-17-50(92-73(115)59(97(2)3)37-84-65(107)56(33-45-36-80-42-85-45)95-68(110)52(21-23-60(75)102)91-71(113)57(40-100)88-62(104)38-83-63(105)41-118-30-29-117-28-27-86-77)66(108)93-53-22-24-61(103)81-25-12-11-19-49(64(76)106)89-70(112)55(32-44-35-82-48-18-10-9-16-47(44)48)94-67(109)51(20-13-26-87-99(78)79)90-69(111)54(31-43-14-7-6-8-15-43)96-72(114)58-34-46(101)39-98(58)74(53)116/h6-10,14-16,18,35-36,40,42,46,49-59,78,82,86-87,101H,4-5,11-13,17,19-34,37-39,41,77,79H2,1-3H3,(H2,75,102)(H2,76,106)(H,80,85)(H,81,103)(H,83,105)(H,84,107)(H,88,104)(H,89,112)(H,90,111)(H,91,113)(H,92,115)(H,93,108)(H,94,109)(H,95,110)(H,96,114)/q-1/t46-,49+,50+,51+,52+,53+,54-,55+,56+,57+,58+,59+/m1/s1.

What are the key properties of [amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide?

[amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide has a molecular weight of 1655.87 g/mol, XLogP of -7.45, 42 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[3-[(3S,12S,15S,18S,21R,24S,26R)-3-[[(2S)-2-[[(2S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-oxopropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-(dimethylamino)propanoyl]amino]hexanoyl]amino]-21-benzyl-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-18-yl]propylamino]amino]azanide is sourced from PubChem (CID 163975336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).