(2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid

C85H105N11O22S2 — CID 159716062

About (2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid

(2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid (PubChem CID 159716062) has the molecular formula C85H105N11O22S2 and a molecular weight of 1696.96 g/mol. Its IUPAC name is (2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid
• PubChem CID: 159716062
• Molecular Formula: C85H105N11O22S2
• Molecular Weight: 1696.96 g/mol
• Exact Mass: 1695.69
• IUPAC Name: (2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid
• SMILES: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCCNCC(=O)OCCSSC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc5cc(C)[nH]c(=O)c5n2)cc1)C(=O)O)C(=O)O)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC
• InChI: InChI=1S/C85H105N11O22S2/c1-10-58-51(3)65-43-70-62-22-20-61(83(107)110-8)77(84(108)111-9)85(62,6)73(94-70)45-66-52(4)59(68(93-66)44-69-60(21-24-75(99)109-7)53(5)64(92-69)42-67(58)91-65)14-11-26-86-48-76(100)118-39-40-119-120-49-72(82(105)106)95-74(98)25-28-113-30-32-115-34-36-117-38-37-116-35-33-114-31-29-112-27-12-13-57(97)19-23-63(81(103)104)96-79(101)54-15-17-55(18-16-54)87-46-56-47-88-71-41-50(2)89-80(102)78(71)90-56/h10,15-18,20,22,41-45,47,63,72,77,86-87,92,94H,1,11-14,19,21,23-40,46,48-49H2,2-9H3,(H,89,102)(H,95,98)(H,96,101)(H,103,104)(H,105,106)/b67-42-,68-44-,70-43-,73-45-/t63-,72+,77+,85-/m1/s1
• InChIKey: WCISZGFTJDTYOP-XSBXOQSISA-N
• XLogP: 8.66
• TPSA: 450.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 51
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1696.96
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?

The IUPAC name of (2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid (CID 159716062) is (2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid.

What is the SMILES notation for (2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?

The canonical SMILES for (2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid is C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCCNCC(=O)OCCSSC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc5cc(C)[nH]c(=O)c5n2)cc1)C(=O)O)C(=O)O)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.

What is the InChIKey of (2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?

The InChIKey is WCISZGFTJDTYOP-XSBXOQSISA-N. The full InChI is InChI=1S/C85H105N11O22S2/c1-10-58-51(3)65-43-70-62-22-20-61(83(107)110-8)77(84(108)111-9)85(62,6)73(94-70)45-66-52(4)59(68(93-66)44-69-60(21-24-75(99)109-7)53(5)64(92-69)42-67(58)91-65)14-11-26-86-48-76(100)118-39-40-119-120-49-72(82(105)106)95-74(98)25-28-113-30-32-115-34-36-117-38-37-116-35-33-114-31-29-112-27-12-13-57(97)19-23-63(81(103)104)96-79(101)54-15-17-55(18-16-54)87-46-56-47-88-71-41-50(2)89-80(102)78(71)90-56/h10,15-18,20,22,41-45,47,63,72,77,86-87,92,94H,1,11-14,19,21,23-40,46,48-49H2,2-9H3,(H,89,102)(H,95,98)(H,96,101)(H,103,104)(H,105,106)/b67-42-,68-44-,70-43-,73-45-/t63-,72+,77+,85-/m1/s1.

What are the key properties of (2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?

(2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid has a molecular weight of 1696.96 g/mol, XLogP of 8.66, 51 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-8-[2-[2-[2-[2-[2-[3-[[(1R)-1-carboxy-2-[2-[2-[3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propylamino]acetyl]oxyethyldisulfanyl]ethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(7-methyl-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid is sourced from PubChem (CID 159716062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).