(2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C75H91N17O24S3 — CID 126701206

About (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 126701206) has the molecular formula C75H91N17O24S3 and a molecular weight of 1710.85 g/mol. Its IUPAC name is (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 126701206
• Molecular Formula: C75H91N17O24S3
• Molecular Weight: 1710.85 g/mol
• Exact Mass: 1709.56
• IUPAC Name: (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NC(CC(=O)NC1C(O)OC(CO)C(O)C1O)C(=O)NCCSSC[C@H](NC(=O)[C@H](CC(=O)NCCS(=O)(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C75H91N17O24S3/c1-8-38-30(2)41-23-46-55(34(6)94)32(4)43(83-46)21-42-31(3)39(59(86-42)57-58(73(110)115-7)64(100)56-33(5)44(87-60(56)57)22-45(38)82-41)13-15-51(95)84-47(25-54(98)90-61-65(101)63(99)50(28-93)116-74(61)111)68(103)78-17-19-117-118-29-49(72(108)109)89-69(104)48(24-53(97)77-18-20-119(112,113)114)85-52(96)16-14-40(71(106)107)88-67(102)35-9-11-36(12-10-35)79-26-37-27-80-66-62(81-37)70(105)92-75(76)91-66/h9-12,21-23,27,30-31,38-40,47-50,58,61,63,65,74,79,83,87,93,99,101,111H,8,13-20,24-26,28-29H2,1-7H3,(H,77,97)(H,78,103)(H,84,95)(H,85,96)(H,88,102)(H,89,104)(H,90,98)(H,106,107)(H,108,109)(H,112,113,114)(H3,76,80,91,92,105)/b41-23-,42-21-,43-21-,44-22-,45-22-,46-23-,59-57-/t30-,31+,38-,39+,40+,47?,48+,49+,50?,58?,61?,63?,65?,74?/m1/s1
• InChIKey: RCGSWCWGIHRPMA-NZHKHBPQSA-N
• XLogP: 0.17
• TPSA: 650.20 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1710.85
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 126701206) is (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NC(CC(=O)NC1C(O)OC(CO)C(O)C1O)C(=O)NCCSSC[C@H](NC(=O)[C@H](CC(=O)NCCS(=O)(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is RCGSWCWGIHRPMA-NZHKHBPQSA-N. The full InChI is InChI=1S/C75H91N17O24S3/c1-8-38-30(2)41-23-46-55(34(6)94)32(4)43(83-46)21-42-31(3)39(59(86-42)57-58(73(110)115-7)64(100)56-33(5)44(87-60(56)57)22-45(38)82-41)13-15-51(95)84-47(25-54(98)90-61-65(101)63(99)50(28-93)116-74(61)111)68(103)78-17-19-117-118-29-49(72(108)109)89-69(104)48(24-53(97)77-18-20-119(112,113)114)85-52(96)16-14-40(71(106)107)88-67(102)35-9-11-36(12-10-35)79-26-37-27-80-66-62(81-37)70(105)92-75(76)91-66/h9-12,21-23,27,30-31,38-40,47-50,58,61,63,65,74,79,83,87,93,99,101,111H,8,13-20,24-26,28-29H2,1-7H3,(H,77,97)(H,78,103)(H,84,95)(H,85,96)(H,88,102)(H,89,104)(H,90,98)(H,106,107)(H,108,109)(H,112,113,114)(H3,76,80,91,92,105)/b41-23-,42-21-,43-21-,44-22-,45-22-,46-23-,59-57-/t30-,31+,38-,39+,40+,47?,48+,49+,50?,58?,61?,63?,65?,74?/m1/s1.

What are the key properties of (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1710.85 g/mol, XLogP of 0.17, 36 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 126701206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).