[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate

C60H73N13O21P2S2 — CID 174030619

About [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 174030619) has the molecular formula C60H73N13O21P2S2 and a molecular weight of 1438.40 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
• PubChem CID: 174030619
• Molecular Formula: C60H73N13O21P2S2
• Molecular Weight: 1438.40 g/mol
• Exact Mass: 1437.40
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCC(=O)N1C(=O)C=CC1=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1
• InChI: InChI=1S/C60H73N13O21P2S2/c1-31(2)46(67-53(80)39(66-58(83)92-60(4,5)6)13-10-14-43(74)73-44(75)19-20-45(73)76)54(81)64-32(3)51(78)65-36-17-15-33(16-18-36)26-87-59(84)71(7)25-34-11-8-9-12-38(34)52(79)69-57-68-50-47(55(82)70-57)63-30-72(50)56-49-48(77)41(91-56)28-89-95(85,97)93-40-24-37(90-42-21-22-61-29-62-42)23-35(40)27-88-96(86,98)94-49/h8-9,11-12,15-22,29-32,35,37,39-41,46,48-49,56,77H,10,13-14,23-28H2,1-7H3,(H,64,81)(H,65,78)(H,66,83)(H,67,80)(H,85,97)(H,86,98)(H2,68,69,70,79,82)/t32-,35+,37+,39-,40-,41+,46-,48+,49+,56+,95?,96?/m0/s1
• InChIKey: MRBAMLOXOWNXDK-LMADWMPKSA-N
• XLogP: 4.22
• TPSA: 440.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.40
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate (CID 174030619) is [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)[C@H](CCCC(=O)N1C(=O)C=CC1=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The InChIKey is MRBAMLOXOWNXDK-LMADWMPKSA-N. The full InChI is InChI=1S/C60H73N13O21P2S2/c1-31(2)46(67-53(80)39(66-58(83)92-60(4,5)6)13-10-14-43(74)73-44(75)19-20-45(73)76)54(81)64-32(3)51(78)65-36-17-15-33(16-18-36)26-87-59(84)71(7)25-34-11-8-9-12-38(34)52(79)69-57-68-50-47(55(82)70-57)63-30-72(50)56-49-48(77)41(91-56)28-89-95(85,97)93-40-24-37(90-42-21-22-61-29-62-42)23-35(40)27-88-96(86,98)94-49/h8-9,11-12,15-22,29-32,35,37,39-41,46,48-49,56,77H,10,13-14,23-28H2,1-7H3,(H,64,81)(H,65,78)(H,66,83)(H,67,80)(H,85,97)(H,86,98)(H2,68,69,70,79,82)/t32-,35+,37+,39-,40-,41+,46-,48+,49+,56+,95?,96?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 1438.40 g/mol, XLogP of 4.22, 21 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 174030619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).