(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid

C88H122N14O25S2 — CID 161452262

About (2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid

(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid (PubChem CID 161452262) has the molecular formula C88H122N14O25S2 and a molecular weight of 1840.15 g/mol. Its IUPAC name is (2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid
• PubChem CID: 161452262
• Molecular Formula: C88H122N14O25S2
• Molecular Weight: 1840.15 g/mol
• Exact Mass: 1838.81
• IUPAC Name: (2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid
• SMILES: CCCOCCOCCNC(=O)C1=C(C)/C2=C/C3=N/C(=C\c4[nH]c(c(C)c4C(C)=O)/C=C4\N=C(/C(CC(=O)OC)=C/1C2)[C@@H](CCC(=O)NNC(=O)OCCSSC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc5nc(N)[nH]c(=O)c5n2)cc1)C(=O)O)C(=O)O)[C@@H]4C)[C@H](C)[C@H]3CC
• InChI: InChI=1S/C88H122N14O25S2/c1-9-23-117-27-30-120-26-22-90-83(109)78-53(3)59-45-65(78)66(47-76(107)116-8)79-64(55(5)69(97-79)48-70-56(6)77(57(7)103)72(95-70)49-68-54(4)63(10-2)71(46-59)94-68)18-20-75(106)101-102-88(115)127-43-44-128-129-52-73(86(113)114)96-74(105)21-25-119-29-32-122-34-36-124-38-40-126-42-41-125-39-37-123-35-33-121-31-28-118-24-11-12-62(104)17-19-67(85(111)112)98-82(108)58-13-15-60(16-14-58)91-50-61-51-92-81-80(93-61)84(110)100-87(89)99-81/h13-16,46,48-49,51,54-55,63-64,67,73,91,95H,9-12,17-45,47,50,52H2,1-8H3,(H,90,109)(H,96,105)(H,98,108)(H,101,106)(H,102,115)(H,111,112)(H,113,114)(H3,89,92,99,100,110)/b59-46+,66-65+,68-49-,69-48-,70-48-,71-46-,72-49-,79-66-/t54-,55+,63-,64+,67+,73+/m1/s1
• InChIKey: NPRNMOQMGHMQDS-VNFNOJBTSA-N
• XLogP: 7.36
• TPSA: 532.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 61
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1840.15
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?

The IUPAC name of (2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid (CID 161452262) is (2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid.

What is the SMILES notation for (2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?

The canonical SMILES for (2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid is CCCOCCOCCNC(=O)C1=C(C)/C2=C/C3=N/C(=C\c4[nH]c(c(C)c4C(C)=O)/C=C4\N=C(/C(CC(=O)OC)=C/1C2)[C@@H](CCC(=O)NNC(=O)OCCSSC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc5nc(N)[nH]c(=O)c5n2)cc1)C(=O)O)C(=O)O)[C@@H]4C)[C@H](C)[C@H]3CC.

What is the InChIKey of (2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?

The InChIKey is NPRNMOQMGHMQDS-VNFNOJBTSA-N. The full InChI is InChI=1S/C88H122N14O25S2/c1-9-23-117-27-30-120-26-22-90-83(109)78-53(3)59-45-65(78)66(47-76(107)116-8)79-64(55(5)69(97-79)48-70-56(6)77(57(7)103)72(95-70)49-68-54(4)63(10-2)71(46-59)94-68)18-20-75(106)101-102-88(115)127-43-44-128-129-52-73(86(113)114)96-74(105)21-25-119-29-32-122-34-36-124-38-40-126-42-41-125-39-37-123-35-33-121-31-28-118-24-11-12-62(104)17-19-67(85(111)112)98-82(108)58-13-15-60(16-14-58)91-50-61-51-92-81-80(93-61)84(110)100-87(89)99-81/h13-16,46,48-49,51,54-55,63-64,67,73,91,95H,9-12,17-45,47,50,52H2,1-8H3,(H,90,109)(H,96,105)(H,98,108)(H,101,106)(H,102,115)(H,111,112)(H,113,114)(H3,89,92,99,100,110)/b59-46+,66-65+,68-49-,69-48-,70-48-,71-46-,72-49-,79-66-/t54-,55+,63-,64+,67+,73+/m1/s1.

What are the key properties of (2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?

(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid has a molecular weight of 1840.15 g/mol, XLogP of 7.36, 61 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[3-[(9S,10S,19R,20R)-15-acetyl-20-ethyl-7-(2-methoxy-2-oxoethyl)-4,10,14,19-tetramethyl-5-[2-(2-propoxyethoxy)ethylcarbamoyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),11,13,15,17-nonaen-9-yl]propanoylamino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid is sourced from PubChem (CID 161452262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).