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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-(3-carboxypropanoyloxymethoxycarbonyl)-4-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-oxopentanoic acid

C124H142N17O45P3S2 — CID 59081203

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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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 59081203) has the molecular formula C124H142N17O45P3S2 and a molecular weight of 2747.63 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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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: 59081203
• Molecular Formula: C124H142N17O45P3S2
• Molecular Weight: 2747.63 g/mol
• Exact Mass: 2745.80
• 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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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)c4C(=O)N(CCOCC(=O)NCCOCCOCCN(CCOCCOCCOCCNC(=O)CCC(NC(=O)c4ccc(N(Cc5cnc6nc(N)nc(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)COC)c4ccccc4SSCC(NC(=O)OCC4c5ccccc5-c5ccccc54)C(=O)NCCOP(=O)(O)O)C23C)C2Cc3c(OC(C)=O)c(C)c4c(c3C(CN3C(=O)c5ccccc5C3=O)N21)OCO4
• InChI: InChI=1S/C124H142N17O45P3S2/c1-72-57-88-102(105-92-59-86-101(109-108(179-69-180-109)73(2)107(86)185-74(3)142)93(140(92)112(126-5)110-124(88,4)141(105)110)62-139-116(152)83-21-12-13-22-84(83)117(139)153)103(106(72)167-7)118(154)137(91-23-14-15-24-95(91)191-190-67-90(114(150)129-37-45-182-188(162,163)164)133-122(158)176-64-87-81-19-10-8-17-79(81)80-18-9-11-20-82(80)87)40-48-173-65-97(144)128-36-44-169-49-51-170-46-38-136(98(145)66-174-55-56-175-71-187(160,161)70-166-6)39-47-171-52-54-172-53-50-168-43-35-127-96(143)32-30-89(119(155)156)132-113(149)76-26-28-78(29-27-76)138(61-77-60-130-111-104(131-77)115(151)135-121(125)134-111)123(159)177-63-75-25-31-94(186-189(165)183-41-16-42-184-189)85(58-75)120(157)181-68-178-100(148)34-33-99(146)147/h8-15,17-29,31,57-58,60,87,89-90,92-93,105,110,112H,16,30,32-56,59,61-71H2,1-4,6-7H3,(H,127,143)(H,128,144)(H,129,150)(H,132,149)(H,133,158)(H,146,147)(H,155,156)(H,160,161)(H2,162,163,164)(H3,125,130,134,135,151)
• InChIKey: SXLRFDVFPHQQNS-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 783.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 49
• Rotatable Bonds: 72
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2747.63
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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 59081203) 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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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)c4C(=O)N(CCOCC(=O)NCCOCCOCCN(CCOCCOCCOCCNC(=O)CCC(NC(=O)c4ccc(N(Cc5cnc6nc(N)nc(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)COC)c4ccccc4SSCC(NC(=O)OCC4c5ccccc5-c5ccccc54)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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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 SXLRFDVFPHQQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H142N17O45P3S2/c1-72-57-88-102(105-92-59-86-101(109-108(179-69-180-109)73(2)107(86)185-74(3)142)93(140(92)112(126-5)110-124(88,4)141(105)110)62-139-116(152)83-21-12-13-22-84(83)117(139)153)103(106(72)167-7)118(154)137(91-23-14-15-24-95(91)191-190-67-90(114(150)129-37-45-182-188(162,163)164)133-122(158)176-64-87-81-19-10-8-17-79(81)80-18-9-11-20-82(80)87)40-48-173-65-97(144)128-36-44-169-49-51-170-46-38-136(98(145)66-174-55-56-175-71-187(160,161)70-166-6)39-47-171-52-54-172-53-50-168-43-35-127-96(143)32-30-89(119(155)156)132-113(149)76-26-28-78(29-27-76)138(61-77-60-130-111-104(131-77)115(151)135-121(125)134-111)123(159)177-63-75-25-31-94(186-189(165)183-41-16-42-184-189)85(58-75)120(157)181-68-178-100(148)34-33-99(146)147/h8-15,17-29,31,57-58,60,87,89-90,92-93,105,110,112H,16,30,32-56,59,61-71H2,1-4,6-7H3,(H,127,143)(H,128,144)(H,129,150)(H,132,149)(H,133,158)(H,146,147)(H,155,156)(H,160,161)(H2,162,163,164)(H3,125,130,134,135,151).

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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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 2747.63 g/mol, XLogP of 9.46, 72 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-hexaene-4-carbonyl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]anilino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[[hydroxy(methoxymethyl)phosphoryl]methoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-hydroxypteridin-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 59081203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).