5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid

C112H138N17O45P3S2 — CID 91258645

About 5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid

5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 91258645) has the molecular formula C112H138N17O45P3S2 and a molecular weight of 2599.47 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 91258645
• Molecular Formula: C112H138N17O45P3S2
• Molecular Weight: 2599.47 g/mol
• Exact Mass: 2597.77
• IUPAC Name: 5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: [C-]#[N+]C1C2N3C(c4c(cc(C)c(OC)c4OC(=O)N(CCOCC(=O)NCCOCCOCCN(CCOCCOCCOCCNC(=O)CCC(NC(=O)c4ccc(N(Cc5cnc6nc(N)[nH]c(=O)c6n5)C(=O)OCc5ccc(OP6(=O)OCCCO6)c(C(=O)OCOC(=O)CCC(=O)O)c5)cc4)C(=O)O)C(=O)COCCOCP(=O)(O)COCCOCC)c4ccccc4SSCC(N)C(=O)NCCOP(=O)(O)O)C23C)C2Cc3c(OC(C)=O)c(C)c4c(c3C(CN3C(=O)c5ccccc5C3=O)N21)OCO4
• InChI: InChI=1S/C112H138N17O45P3S2/c1-8-154-42-50-162-64-175(147,148)65-163-51-49-161-60-87(133)124(32-40-158-46-48-159-47-44-155-36-28-116-85(131)25-23-79(107(142)143)121-102(137)70-19-21-72(22-20-70)126(56-71-55-119-100-92(120-71)104(139)123-109(114)122-100)110(145)164-58-69-18-24-83(174-177(152)170-34-13-35-171-177)75(53-69)108(144)168-62-165-89(136)27-26-88(134)135)31-39-157-45-43-156-37-29-117-86(132)59-160-41-33-125(80-16-11-12-17-84(80)179-178-61-78(113)103(138)118-30-38-169-176(149,150)151)111(146)173-98-91-77(52-66(2)94(98)153-7)112(5)99-101(115-6)128-81(93(91)129(99)112)54-76-90(97-96(166-63-167-97)67(3)95(76)172-68(4)130)82(128)57-127-105(140)73-14-9-10-15-74(73)106(127)141/h9-12,14-22,24,52-53,55,78-79,81-82,93,99,101H,8,13,23,25-51,54,56-65,113H2,1-5,7H3,(H,116,131)(H,117,132)(H,118,138)(H,121,137)(H,134,135)(H,142,143)(H,147,148)(H2,149,150,151)(H3,114,119,122,123,139)
• InChIKey: JLGKTFHBYAHTAO-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 789.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 49
• Rotatable Bonds: 73
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2599.47
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid (CID 91258645) is 5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid is [C-]#[N+]C1C2N3C(c4c(cc(C)c(OC)c4OC(=O)N(CCOCC(=O)NCCOCCOCCN(CCOCCOCCOCCNC(=O)CCC(NC(=O)c4ccc(N(Cc5cnc6nc(N)[nH]c(=O)c6n5)C(=O)OCc5ccc(OP6(=O)OCCCO6)c(C(=O)OCOC(=O)CCC(=O)O)c5)cc4)C(=O)O)C(=O)COCCOCP(=O)(O)COCCOCC)c4ccccc4SSCC(N)C(=O)NCCOP(=O)(O)O)C23C)C2Cc3c(OC(C)=O)c(C)c4c(c3C(CN3C(=O)c5ccccc5C3=O)N21)OCO4.

What is the InChIKey of 5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is JLGKTFHBYAHTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H138N17O45P3S2/c1-8-154-42-50-162-64-175(147,148)65-163-51-49-161-60-87(133)124(32-40-158-46-48-159-47-44-155-36-28-116-85(131)25-23-79(107(142)143)121-102(137)70-19-21-72(22-20-70)126(56-71-55-119-100-92(120-71)104(139)123-109(114)122-100)110(145)164-58-69-18-24-83(174-177(152)170-34-13-35-171-177)75(53-69)108(144)168-62-165-89(136)27-26-88(134)135)31-39-157-45-43-156-37-29-117-86(132)59-160-41-33-125(80-16-11-12-17-84(80)179-178-61-78(113)103(138)118-30-38-169-176(149,150)151)111(146)173-98-91-77(52-66(2)94(98)153-7)112(5)99-101(115-6)128-81(93(91)129(99)112)54-76-90(97-96(166-63-167-97)67(3)95(76)172-68(4)130)82(128)57-127-105(140)73-14-9-10-15-74(73)106(127)141/h9-12,14-22,24,52-53,55,78-79,81-82,93,99,101H,8,13,23,25-51,54,56-65,113H2,1-5,7H3,(H,116,131)(H,117,132)(H,118,138)(H,121,137)(H,134,135)(H,142,143)(H,147,148)(H2,149,150,151)(H3,114,119,122,123,139).

What are the key properties of 5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid?

5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 2599.47 g/mol, XLogP of 6.24, 73 rotatable bonds, 12 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[N-[[22-acetyloxy-14-[(1,3-dioxoisoindol-2-yl)methyl]-12-isocyano-5-methoxy-6,9,21-trimethyl-17,19-dioxa-10,13-diazaheptacyclo[11.11.0.02,10.03,8.09,11.015,23.016,20]tetracosa-3(8),4,6,15,20,22-hexaen-4-yl]oxycarbonyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[2-ethoxyethoxymethyl(hydroxy)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91258645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).