(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide

C94H146N26O20 — CID 59149259

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide (PubChem CID 59149259) has the molecular formula C94H146N26O20 and a molecular weight of 1960.36 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide
• PubChem CID: 59149259
• Molecular Formula: C94H146N26O20
• Molecular Weight: 1960.36 g/mol
• Exact Mass: 1959.12
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CNC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc2nnn[nH]2)CCC(=O)NCCCC[C@@H](C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C94H146N26O20/c1-5-6-31-68(84(129)111-71-38-40-81(126)99-41-26-25-32-66(60(4)122)107-88(133)73(48-62-51-103-67-33-24-23-30-65(62)67)112-85(130)69(34-27-42-101-94(96)97)108-87(132)72(47-61-28-19-18-20-29-61)114-92(137)77-50-64(123)55-120(77)93(71)138)109-90(135)75(53-102-59(2)3)115-89(134)74(49-63-52-98-58-105-63)113-86(131)70(37-39-78(95)124)110-91(136)76(56-121)106-82(127)54-104-83(128)57-140-46-45-139-44-43-100-80(125)36-22-17-15-13-11-9-7-8-10-12-14-16-21-35-79-116-118-119-117-79/h18-20,23-24,28-30,33,51-52,58-59,64,66,68-77,102-103,121,123H,5-17,21-22,25-27,31-32,34-50,53-57H2,1-4H3,(H2,95,124)(H,98,105)(H,99,126)(H,100,125)(H,104,128)(H,106,127)(H,107,133)(H,108,132)(H,109,135)(H,110,136)(H,111,129)(H,112,130)(H,113,131)(H,114,137)(H,115,134)(H4,96,97,101)(H,116,117,118,119)/t64-,66+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+/m1/s1
• InChIKey: GGPZFDUGTOHVNF-BITLOUIZSA-N
• XLogP: -1.41
• TPSA: 690.55 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 26
• Rotatable Bonds: 58
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.36
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	26

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 (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide (CID 59149259) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CNC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc2nnn[nH]2)CCC(=O)NCCCC[C@@H](C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide?

The InChIKey is GGPZFDUGTOHVNF-BITLOUIZSA-N. The full InChI is InChI=1S/C94H146N26O20/c1-5-6-31-68(84(129)111-71-38-40-81(126)99-41-26-25-32-66(60(4)122)107-88(133)73(48-62-51-103-67-33-24-23-30-65(62)67)112-85(130)69(34-27-42-101-94(96)97)108-87(132)72(47-61-28-19-18-20-29-61)114-92(137)77-50-64(123)55-120(77)93(71)138)109-90(135)75(53-102-59(2)3)115-89(134)74(49-63-52-98-58-105-63)113-86(131)70(37-39-78(95)124)110-91(136)76(56-121)106-82(127)54-104-83(128)57-140-46-45-139-44-43-100-80(125)36-22-17-15-13-11-9-7-8-10-12-14-16-21-35-79-116-118-119-117-79/h18-20,23-24,28-30,33,51-52,58-59,64,66,68-77,102-103,121,123H,5-17,21-22,25-27,31-32,34-50,53-57H2,1-4H3,(H2,95,124)(H,98,105)(H,99,126)(H,100,125)(H,104,128)(H,106,127)(H,107,133)(H,108,132)(H,109,135)(H,110,136)(H,111,129)(H,112,130)(H,113,131)(H,114,137)(H,115,134)(H4,96,97,101)(H,116,117,118,119)/t64-,66+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 1960.36 g/mol, XLogP of -1.41, 58 rotatable bonds, 23 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 59149259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).