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

C99H156N26O29 — CID 59157517

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

(2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide (PubChem CID 59157517) has the molecular formula C99H156N26O29 and a molecular weight of 2174.49 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide
• PubChem CID: 59157517
• Molecular Formula: C99H156N26O29
• Molecular Weight: 2174.49 g/mol
• Exact Mass: 2173.15
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]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](CN)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)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCC)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C99H156N26O29/c1-3-5-7-8-12-25-81(129)107-32-36-147-40-44-151-58-84(132)108-33-37-148-41-45-152-59-85(133)109-34-38-149-42-46-153-60-86(134)110-35-39-150-43-47-154-61-87(135)113-55-83(131)115-78(57-126)96(144)119-72(26-28-80(101)128)91(139)122-76(50-65-54-105-62-114-65)94(142)124-77(52-100)95(143)118-70(21-6-4-2)89(137)120-73-27-29-82(130)106-30-16-15-23-69(88(102)136)116-93(141)75(49-64-53-112-68-22-14-13-20-67(64)68)121-90(138)71(24-17-31-111-99(103)104)117-92(140)74(48-63-18-10-9-11-19-63)123-97(145)79-51-66(127)56-125(79)98(73)146/h9-11,13-14,18-20,22,53-54,62,66,69-79,112,126-127H,3-8,12,15-17,21,23-52,55-61,100H2,1-2H3,(H2,101,128)(H2,102,136)(H,105,114)(H,106,130)(H,107,129)(H,108,132)(H,109,133)(H,110,134)(H,113,135)(H,115,131)(H,116,141)(H,117,140)(H,118,143)(H,119,144)(H,120,137)(H,121,138)(H,122,139)(H,123,145)(H,124,142)(H4,103,104,111)/t66-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78+,79+/m1/s1
• InChIKey: CCRAZVCSPYPLRA-AICNTBCJSA-N
• XLogP: -7.96
• TPSA: 818.78 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 32
• Rotatable Bonds: 70
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2174.49
LogP ≤ 5	-7.96
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	32

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)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide (CID 59157517) is (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]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](CN)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)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCC)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

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

The InChIKey is CCRAZVCSPYPLRA-AICNTBCJSA-N. The full InChI is InChI=1S/C99H156N26O29/c1-3-5-7-8-12-25-81(129)107-32-36-147-40-44-151-58-84(132)108-33-37-148-41-45-152-59-85(133)109-34-38-149-42-46-153-60-86(134)110-35-39-150-43-47-154-61-87(135)113-55-83(131)115-78(57-126)96(144)119-72(26-28-80(101)128)91(139)122-76(50-65-54-105-62-114-65)94(142)124-77(52-100)95(143)118-70(21-6-4-2)89(137)120-73-27-29-82(130)106-30-16-15-23-69(88(102)136)116-93(141)75(49-64-53-112-68-22-14-13-20-67(64)68)121-90(138)71(24-17-31-111-99(103)104)117-92(140)74(48-63-18-10-9-11-19-63)123-97(145)79-51-66(127)56-125(79)98(73)146/h9-11,13-14,18-20,22,53-54,62,66,69-79,112,126-127H,3-8,12,15-17,21,23-52,55-61,100H2,1-2H3,(H2,101,128)(H2,102,136)(H,105,114)(H,106,130)(H,107,129)(H,108,132)(H,109,133)(H,110,134)(H,113,135)(H,115,131)(H,116,141)(H,117,140)(H,118,143)(H,119,144)(H,120,137)(H,121,138)(H,122,139)(H,123,145)(H,124,142)(H4,103,104,111)/t66-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78+,79+/m1/s1.

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

(2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 2174.49 g/mol, XLogP of -7.96, 70 rotatable bonds, 26 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-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-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 59157517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).