5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid

C96H122N19O36PS3 — CID 59080846

About 5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid

5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 59080846) has the molecular formula C96H122N19O36PS3 and a molecular weight of 2245.30 g/mol. Its IUPAC name is 5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 59080846
• Molecular Formula: C96H122N19O36PS3
• Molecular Weight: 2245.30 g/mol
• Exact Mass: 2243.72
• IUPAC Name: 5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(=O)NC(CC(=O)NCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3nc(N)nc(O)c3n2)C(=O)OC)cc1)C(=O)O)C(=O)NCCOCCOCCOCCNC(=O)COCCN(C(=O)Oc1cc2c(cc1OC)C1(CSC3c4c(OC(C)=O)c(C)c5c(c4C(COC1=O)N1C(O)C4Cc6cc(C)c(OC)c(O)c6C(N4)C31)OCO5)NCC2)c1cc([N+](=O)[O-])ccc1SSCC(N)C(=O)NCCOP(=O)(O)O
• InChI: InChI=1S/C96H122N19O36PS3/c1-8-69(117)107-62(42-71(119)100-20-26-141-32-31-140-25-19-99-70(118)16-14-61(91(127)128)109-86(122)53-9-11-57(12-10-53)113(94(130)139-7)44-56-43-104-85-77(106-56)89(125)111-93(98)110-85)88(124)103-22-28-143-34-36-144-35-33-142-27-21-101-72(120)46-145-30-24-112(64-40-58(115(132)133)13-15-68(64)155-154-47-60(97)87(123)102-23-29-149-152(134,135)136)95(131)151-67-39-54-17-18-105-96(59(54)41-66(67)137-5)48-153-84-75-74(83-82(147-49-148-83)51(3)81(75)150-52(4)116)65(45-146-92(96)129)114-78(84)76-73-55(38-63(108-76)90(114)126)37-50(2)80(138-6)79(73)121/h9-13,15,37,39-41,43,60-63,65,76,78,84,90,105,108,121,126H,8,14,16-36,38,42,44-49,97H2,1-7H3,(H,99,118)(H,100,119)(H,101,120)(H,102,123)(H,103,124)(H,107,117)(H,109,122)(H,127,128)(H2,134,135,136)(H3,98,104,110,111,125)
• InChIKey: FRTPLVUUWSRZBU-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 746.47 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 45
• Rotatable Bonds: 55
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2245.30
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid (CID 59080846) is 5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid is CCC(=O)NC(CC(=O)NCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3nc(N)nc(O)c3n2)C(=O)OC)cc1)C(=O)O)C(=O)NCCOCCOCCOCCNC(=O)COCCN(C(=O)Oc1cc2c(cc1OC)C1(CSC3c4c(OC(C)=O)c(C)c5c(c4C(COC1=O)N1C(O)C4Cc6cc(C)c(OC)c(O)c6C(N4)C31)OCO5)NCC2)c1cc([N+](=O)[O-])ccc1SSCC(N)C(=O)NCCOP(=O)(O)O.

What is the InChIKey of 5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is FRTPLVUUWSRZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H122N19O36PS3/c1-8-69(117)107-62(42-71(119)100-20-26-141-32-31-140-25-19-99-70(118)16-14-61(91(127)128)109-86(122)53-9-11-57(12-10-53)113(94(130)139-7)44-56-43-104-85-77(106-56)89(125)111-93(98)110-85)88(124)103-22-28-143-34-36-144-35-33-142-27-21-101-72(120)46-145-30-24-112(64-40-58(115(132)133)13-15-68(64)155-154-47-60(97)87(123)102-23-29-149-152(134,135)136)95(131)151-67-39-54-17-18-105-96(59(54)41-66(67)137-5)48-153-84-75-74(83-82(147-49-148-83)51(3)81(75)150-52(4)116)65(45-146-92(96)129)114-78(84)76-73-55(38-63(108-76)90(114)126)37-50(2)80(138-6)79(73)121/h9-13,15,37,39-41,43,60-63,65,76,78,84,90,105,108,121,126H,8,14,16-36,38,42,44-49,97H2,1-7H3,(H,99,118)(H,100,119)(H,101,120)(H,102,123)(H,103,124)(H,107,117)(H,109,122)(H,127,128)(H2,134,135,136)(H3,98,104,110,111,125).

What are the key properties of 5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid?

5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 2245.30 g/mol, XLogP of 1.88, 55 rotatable bonds, 17 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[[4-[2-[2-[2-[2-[[2-[2-[N-(22-acetyloxy-5,12-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl)oxycarbonyl-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-5-nitroanilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-3-(propanoylamino)butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-methoxycarbonylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59080846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).