[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate (PubChem CID 161437778) has the molecular formula C53H69N15O19P2 and a molecular weight of 1282.17 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate.

Molecular Properties

Compound Name	[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate
PubChem CID	161437778
Molecular Formula	C53H69N15O19P2
Molecular Weight	1282.17 g/mol
Exact Mass	1281.44
IUPAC Name	[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate
SMILES	CC(C)[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)NC2[C@H]3OP(C)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C(O)[C@H]4OP(C)(=O)OC[C@H]3O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)cc1
InChI	InChI=1S/C53H69N15O19P2/c1-26(2)30(20-29(69)9-6-5-7-18-66-35(71)15-16-36(66)72)45(74)60-31(10-8-17-57-52(56)77)32(70)19-27-11-13-28(14-12-27)21-81-53(78)61-37-41-33(84-48(37)67-24-58-38-43(67)62-50(54)64-46(38)75)22-82-89(4,80)87-42-34(23-83-88(3,79)86-41)85-49(40(42)73)68-25-59-39-44(68)63-51(55)65-47(39)76/h11-16,24-26,30-31,33-34,37,40-42,48-49,73H,5-10,17-23H2,1-4H3,(H,60,74)(H,61,78)(H3,56,57,77)(H3,54,62,64,75)(H3,55,63,65,76)/t30-,31-,33+,34+,37?,40?,41-,42-,48+,49+,88?,89?/m0/s1
InChIKey	VYWLVFYMBWRZMP-XCPKKFKCSA-N
XLogP	1.09
TPSA	483.00 Å²
H-Bond Donors	9
H-Bond Acceptors	27
Rotatable Bonds	23
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.17
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate?

The IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate (CID 161437778) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate.

What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate?

The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate is CC(C)[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)NC2[C@H]3OP(C)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C(O)[C@H]4OP(C)(=O)OC[C@H]3O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)cc1.

What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate?

The InChIKey is VYWLVFYMBWRZMP-XCPKKFKCSA-N. The full InChI is InChI=1S/C53H69N15O19P2/c1-26(2)30(20-29(69)9-6-5-7-18-66-35(71)15-16-36(66)72)45(74)60-31(10-8-17-57-52(56)77)32(70)19-27-11-13-28(14-12-27)21-81-53(78)61-37-41-33(84-48(37)67-24-58-38-43(67)62-50(54)64-46(38)75)22-82-89(4,80)87-42-34(23-83-88(3,79)86-41)85-49(40(42)73)68-25-59-39-44(68)63-51(55)65-47(39)76/h11-16,24-26,30-31,33-34,37,40-42,48-49,73H,5-10,17-23H2,1-4H3,(H,60,74)(H,61,78)(H3,56,57,77)(H3,54,62,64,75)(H3,55,63,65,76)/t30-,31-,33+,34+,37?,40?,41-,42-,48+,49+,88?,89?/m0/s1.

What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate?

Where does this data come from?

All data for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate is sourced from PubChem (CID 161437778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).