(2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide

C42H48F2N14O14P2S2 — CID 153234482

About (2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 153234482) has the molecular formula C42H48F2N14O14P2S2 and a molecular weight of 1137.01 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 153234482
• Molecular Formula: C42H48F2N14O14P2S2
• Molecular Weight: 1137.01 g/mol
• Exact Mass: 1136.24
• IUPAC Name: (2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H](CN)N1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](F)[C@@H]3O2)cc1
• InChI: InChI=1S/C42H48F2N14O14P2S2/c1-18(2)29(55-38(62)22(10-45)58-25(59)8-9-26(58)60)40(64)53-19(3)37(61)54-21-6-4-20(5-7-21)13-76-74(66)68-12-24-32(27(43)41(70-24)56-16-51-30-34(46)47-14-48-35(30)56)71-73(65,75)67-11-23-33(72-74)28(44)42(69-23)57-17-52-31-36(57)49-15-50-39(31)63/h4-9,14-19,22-24,27-29,32-33,41-42H,10-13,45H2,1-3H3,(H,53,64)(H,54,61)(H,55,62)(H,65,75)(H2,46,47,48)(H,49,50,63)/t19-,22+,23+,24+,27+,28+,29-,32+,33+,41+,42+,73?,74?/m0/s1
• InChIKey: WQFLZCNGCGKAIF-YLMZJGJXSA-N
• XLogP: 0.92
• TPSA: 376.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.01
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 153234482) is (2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide is CC(C)[C@H](NC(=O)[C@@H](CN)N1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](F)[C@@H]3O2)cc1.

What is the InChIKey of (2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is WQFLZCNGCGKAIF-YLMZJGJXSA-N. The full InChI is InChI=1S/C42H48F2N14O14P2S2/c1-18(2)29(55-38(62)22(10-45)58-25(59)8-9-26(58)60)40(64)53-19(3)37(61)54-21-6-4-20(5-7-21)13-76-74(66)68-12-24-32(27(43)41(70-24)56-16-51-30-34(46)47-14-48-35(30)56)71-73(65,75)67-11-23-33(72-74)28(44)42(69-23)57-17-52-31-36(57)49-15-50-39(31)63/h4-9,14-19,22-24,27-29,32-33,41-42H,10-13,45H2,1-3H3,(H,53,64)(H,54,61)(H,55,62)(H,65,75)(H2,46,47,48)(H,49,50,63)/t19-,22+,23+,24+,27+,28+,29-,32+,33+,41+,42+,73?,74?/m0/s1.

What are the key properties of (2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide?

(2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 1137.01 g/mol, XLogP of 0.92, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-[(2S)-1-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-17-(6-oxo-1H-purin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 153234482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).