[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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate

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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C52H66F2N16O17P2S2 — CID 157059414

IUPAC[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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate

SMILESCC1CC(=O)N(CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NCCCC(=O)Nc3ncnc4c3ncn4[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](F)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(O)(=S)O[C@H]4[C@H]3F)cc2)C(C)C)C1=O

InChIInChI=1S/C52H66F2N16O17P2S2/c1-25(2)38(66-34(73)12-15-68-35(74)16-26(3)48(68)76)30(71)17-28(6-4-13-57-51(56)77)47(75)65-29-10-8-27(9-11-29)18-81-52(78)58-14-5-7-33(72)67-44-40-46(62-22-60-44)70(24-64-40)50-37(54)42-32(85-50)20-83-88(79,90)86-41-31(19-82-89(80,91)87-42)84-49(36(41)53)69-23-63-39-43(55)59-21-61-45(39)69/h8-11,21-26,28,31-32,36-38,41-42,49-50H,4-7,12-20H2,1-3H3,(H,58,78)(H,65,75)(H,66,73)(H,79,90)(H,80,91)(H2,55,59,61)(H3,56,57,77)(H,60,62,67,72)/t26?,28-,31-,32-,36-,37-,38+,41-,42-,49-,50-,88?,89?/m1/s1

InChIKeyARMGZKAFZYOXCU-FYULACNCSA-N

MW1351.27 g/mol

LogP2.50

Rot. Bonds23

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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate

[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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate (PubChem CID 157059414) has the molecular formula C52H66F2N16O17P2S2 and a molecular weight of 1351.27 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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate.

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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate
PubChem CID	157059414
Molecular Formula	C52H66F2N16O17P2S2
Molecular Weight	1351.27 g/mol
Exact Mass	1350.37
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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate
SMILES	CC1CC(=O)N(CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NCCCC(=O)Nc3ncnc4c3ncn4[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](F)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(O)(=S)O[C@H]4[C@H]3F)cc2)C(C)C)C1=O
InChI	InChI=1S/C52H66F2N16O17P2S2/c1-25(2)38(66-34(73)12-15-68-35(74)16-26(3)48(68)76)30(71)17-28(6-4-13-57-51(56)77)47(75)65-29-10-8-27(9-11-29)18-81-52(78)58-14-5-7-33(72)67-44-40-46(62-22-60-44)70(24-64-40)50-37(54)42-32(85-50)20-83-88(79,90)86-41-31(19-82-89(80,91)87-42)84-49(36(41)53)69-23-63-39-43(55)59-21-61-45(39)69/h8-11,21-26,28,31-32,36-38,41-42,49-50H,4-7,12-20H2,1-3H3,(H,58,78)(H,65,75)(H,66,73)(H,79,90)(H,80,91)(H2,55,59,61)(H3,56,57,77)(H,60,62,67,72)/t26?,28-,31-,32-,36-,37-,38+,41-,42-,49-,50-,88?,89?/m1/s1
InChIKey	ARMGZKAFZYOXCU-FYULACNCSA-N
XLogP	2.50
TPSA	444.26 Å²
H-Bond Donors	9
H-Bond Acceptors	26
Rotatable Bonds	23
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.27
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', '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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate 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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate?

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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate (CID 157059414) 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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate.

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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate?

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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate is CC1CC(=O)N(CCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NCCCC(=O)Nc3ncnc4c3ncn4[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5[C@@H](F)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(O)(=S)O[C@H]4[C@H]3F)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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate?

The InChIKey is ARMGZKAFZYOXCU-FYULACNCSA-N. The full InChI is InChI=1S/C52H66F2N16O17P2S2/c1-25(2)38(66-34(73)12-15-68-35(74)16-26(3)48(68)76)30(71)17-28(6-4-13-57-51(56)77)47(75)65-29-10-8-27(9-11-29)18-81-52(78)58-14-5-7-33(72)67-44-40-46(62-22-60-44)70(24-64-40)50-37(54)42-32(85-50)20-83-88(79,90)86-41-31(19-82-89(80,91)87-42)84-49(36(41)53)69-23-63-39-43(55)59-21-61-45(39)69/h8-11,21-26,28,31-32,36-38,41-42,49-50H,4-7,12-20H2,1-3H3,(H,58,78)(H,65,75)(H,66,73)(H,79,90)(H,80,91)(H2,55,59,61)(H3,56,57,77)(H,60,62,67,72)/t26?,28-,31-,32-,36-,37-,38+,41-,42-,49-,50-,88?,89?/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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate?

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-[4-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 157059414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).