[4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate

[4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate (PubChem CID 157080356) has the molecular formula C54H70F2N16O19P2S2 and a molecular weight of 1411.32 g/mol. Its IUPAC name is [4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name	[4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate
PubChem CID	157080356
Molecular Formula	C54H70F2N16O19P2S2
Molecular Weight	1411.32 g/mol
Exact Mass	1410.39
IUPAC Name	[4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate
SMILES	CC1CC(=O)N(CCCCCC(=O)NC(C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCOC(=O)Nc3ncnc4c3ncn4[C@@H]3O[C@@H]4OOP(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/C54H70F2N16O19P2S2/c1-27(2)38(67-34(74)10-6-5-7-16-70-35(75)19-28(3)48(70)77)32(73)20-30(9-8-15-59-52(58)78)47(76)66-31-13-11-29(12-14-31)21-84-54(80)69(4)17-18-83-53(79)68-44-40-46(63-24-61-44)72(26-65-40)50-37(56)42-51(87-50)88-91-93(82,95)89-41-33(22-85-92(81,94)90-42)86-49(36(41)55)71-25-64-39-43(57)60-23-62-45(39)71/h11-14,23-28,30,33,36-38,41-42,49-51H,5-10,15-22H2,1-4H3,(H,66,76)(H,67,74)(H,81,94)(H,82,95)(H2,57,60,62)(H3,58,59,78)(H,61,63,68,79)/t28?,30-,33-,36-,37-,38?,41-,42+,49-,50-,51-,92?,93?/m1/s1
InChIKey	LCIUGHWHJVIDSN-PQIBVLETSA-N
XLogP	3.73
TPSA	453.93 Å²
H-Bond Donors	8
H-Bond Acceptors	28
Rotatable Bonds	25
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.32
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

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)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate (CID 157080356) is [4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate is CC1CC(=O)N(CCCCCC(=O)NC(C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCOC(=O)Nc3ncnc4c3ncn4[C@@H]3O[C@@H]4OOP(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)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate?

The InChIKey is LCIUGHWHJVIDSN-PQIBVLETSA-N. The full InChI is InChI=1S/C54H70F2N16O19P2S2/c1-27(2)38(67-34(74)10-6-5-7-16-70-35(75)19-28(3)48(70)77)32(73)20-30(9-8-15-59-52(58)78)47(76)66-31-13-11-29(12-14-31)21-84-54(80)69(4)17-18-83-53(79)68-44-40-46(63-24-61-44)72(26-65-40)50-37(56)42-51(87-50)88-91-93(82,95)89-41-33(22-85-92(81,94)90-42)86-49(36(41)55)71-25-64-39-43(57)60-23-62-45(39)71/h11-14,23-28,30,33,36-38,41-42,49-51H,5-10,15-22H2,1-4H3,(H,66,76)(H,67,74)(H,81,94)(H,82,95)(H2,57,60,62)(H3,58,59,78)(H,61,63,68,79)/t28?,30-,33-,36-,37-,38?,41-,42+,49-,50-,51-,92?,93?/m1/s1.

What are the key properties of [4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate?

Where does this data come from?

All data for [4-[[(2R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,5,7,11,13,16-heptaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 157080356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).