(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid

C89H129N25O24 — CID 170237705

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid (PubChem CID 170237705) has the molecular formula C89H129N25O24 and a molecular weight of 1933.16 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid
• PubChem CID: 170237705
• Molecular Formula: C89H129N25O24
• Molecular Weight: 1933.16 g/mol
• Exact Mass: 1931.96
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid
• SMILES: CCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCCc1ccc(C)cc1)NC(=O)COCCOCCOCCNC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@H](CO)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@H](CC)C(=O)N[C@H](C)C(=O)N1
• InChI: InChI=1S/C89H129N25O24/c1-5-65-82(123)100-57(4)78(119)105-67(81(122)95-28-31-133-35-37-137-42-43-138-53-75(118)102-66(13-7-9-26-93-73(116)15-11-12-58-18-16-56(3)17-19-58)80(121)94-27-30-132-34-36-135-40-41-136-39-38-134-33-32-131-6-2)14-8-10-29-114-51-63(112-113-114)46-69(83(124)107-71(45-62-48-92-55-99-62)85(126)109-72(52-115)86(127)108-70(84(125)104-65)44-61-47-91-54-98-61)103-74(117)25-24-68(88(129)130)106-79(120)59-20-22-60(23-21-59)96-49-64-50-97-77-76(101-64)87(128)111-89(90)110-77/h16-23,47-48,50-51,54-55,57,65-72,96,115H,5-15,24-46,49,52-53H2,1-4H3,(H,91,98)(H,92,99)(H,93,116)(H,94,121)(H,95,122)(H,100,123)(H,102,118)(H,103,117)(H,104,125)(H,105,119)(H,106,120)(H,107,124)(H,108,127)(H,109,126)(H,129,130)(H3,90,97,110,111,128)/t57-,65-,66+,67+,68+,69+,70-,71-,72-/m1/s1
• InChIKey: LSAGHUJJQTWIJY-UZQDOZKVSA-N
• XLogP: -2.88
• TPSA: 678.22 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 55
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.16
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid (CID 170237705) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid is CCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCCc1ccc(C)cc1)NC(=O)COCCOCCOCCNC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@H](CO)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@H](CC)C(=O)N[C@H](C)C(=O)N1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid?

The InChIKey is LSAGHUJJQTWIJY-UZQDOZKVSA-N. The full InChI is InChI=1S/C89H129N25O24/c1-5-65-82(123)100-57(4)78(119)105-67(81(122)95-28-31-133-35-37-137-42-43-138-53-75(118)102-66(13-7-9-26-93-73(116)15-11-12-58-18-16-56(3)17-19-58)80(121)94-27-30-132-34-36-135-40-41-136-39-38-134-33-32-131-6-2)14-8-10-29-114-51-63(112-113-114)46-69(83(124)107-71(45-62-48-92-55-99-62)85(126)109-72(52-115)86(127)108-70(84(125)104-65)44-61-47-91-54-98-61)103-74(117)25-24-68(88(129)130)106-79(120)59-20-22-60(23-21-59)96-49-64-50-97-77-76(101-64)87(128)111-89(90)110-77/h16-23,47-48,50-51,54-55,57,65-72,96,115H,5-15,24-46,49,52-53H2,1-4H3,(H,91,98)(H,92,99)(H,93,116)(H,94,121)(H,95,122)(H,100,123)(H,102,118)(H,103,117)(H,104,125)(H,105,119)(H,106,120)(H,107,124)(H,108,127)(H,109,126)(H,129,130)(H3,90,97,110,111,128)/t57-,65-,66+,67+,68+,69+,70-,71-,72-/m1/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid has a molecular weight of 1933.16 g/mol, XLogP of -2.88, 55 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(6S,9R,12R,15R,18R,21R,24S)-6-[2-[2-[2-[2-[[(2S)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-ethyl-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170237705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).