[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate (PubChem CID 159345794) has the molecular formula C54H67FN14O20P2S2 and a molecular weight of 1377.29 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name	[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate
PubChem CID	159345794
Molecular Formula	C54H67FN14O20P2S2
Molecular Weight	1377.29 g/mol
Exact Mass	1376.36
IUPAC Name	[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate
SMILES	CC1CC(=O)N(CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCOC(=O)Nc3ccc4ncn([C@@H]5O[C@@H]6COP(O)(=S)O[C@H]7[C@H]8OO[C@]7(COP(O)(=S)O[C@@H]5[C@@H]6F)O[C@H]8n5cnc6c(N)ncnc65)c4c3)cc2)C(C)C)C1=O
InChI	InChI=1S/C54H67FN14O20P2S2/c1-27(2)40(65-37(71)13-15-67-38(72)18-28(3)48(67)74)35(70)19-30(6-5-14-58-51(57)75)47(73)63-31-9-7-29(8-10-31)21-81-53(77)66(4)16-17-80-52(76)64-32-11-12-33-34(20-32)68(25-61-33)49-42-39(55)36(84-49)22-82-90(78,92)88-44-43-50(69-26-62-41-45(56)59-24-60-46(41)69)85-54(44,89-86-43)23-83-91(79,93)87-42/h7-12,20,24-28,30,36,39-40,42-44,49-50H,5-6,13-19,21-23H2,1-4H3,(H,63,73)(H,64,76)(H,65,71)(H,78,92)(H,79,93)(H2,56,59,60)(H3,57,58,75)/t28?,30-,36-,39-,40+,42-,43-,44+,49-,50-,54+,90?,91?/m1/s1
InChIKey	QQIIPOPCTQKMIB-OSEPQFFWSA-N
XLogP	3.21
TPSA	437.38 Å²
H-Bond Donors	8
H-Bond Acceptors	27
Rotatable Bonds	22
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.29
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Analyze [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate (CID 159345794) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate is CC1CC(=O)N(CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCOC(=O)Nc3ccc4ncn([C@@H]5O[C@@H]6COP(O)(=S)O[C@H]7[C@H]8OO[C@]7(COP(O)(=S)O[C@@H]5[C@@H]6F)O[C@H]8n5cnc6c(N)ncnc65)c4c3)cc2)C(C)C)C1=O.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate?

The InChIKey is QQIIPOPCTQKMIB-OSEPQFFWSA-N. The full InChI is InChI=1S/C54H67FN14O20P2S2/c1-27(2)40(65-37(71)13-15-67-38(72)18-28(3)48(67)74)35(70)19-30(6-5-14-58-51(57)75)47(73)63-31-9-7-29(8-10-31)21-81-53(77)66(4)16-17-80-52(76)64-32-11-12-33-34(20-32)68(25-61-33)49-42-39(55)36(84-49)22-82-90(78,92)88-44-43-50(69-26-62-41-45(56)59-24-60-46(41)69)85-54(44,89-86-43)23-83-91(79,93)87-42/h7-12,20,24-28,30,36,39-40,42-44,49-50H,5-6,13-19,21-23H2,1-4H3,(H,63,73)(H,64,76)(H,65,71)(H,78,92)(H,79,93)(H2,56,59,60)(H3,57,58,75)/t28?,30-,36-,39-,40+,42-,43-,44+,49-,50-,54+,90?,91?/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate?

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[3-[(1S,6S,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,17,18-octaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]benzimidazol-5-yl]carbamoyloxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 159345794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).