[4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate

C47H58N12O16P2S2 — CID 174030591

About [4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 174030591) has the molecular formula C47H58N12O16P2S2 and a molecular weight of 1173.13 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
• PubChem CID: 174030591
• Molecular Formula: C47H58N12O16P2S2
• Molecular Weight: 1173.13 g/mol
• Exact Mass: 1172.30
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1
• InChI: InChI=1S/C47H58N12O16P2S2/c1-24(2)36(54-34(60)17-48)43(64)52-25(3)41(62)53-29-11-9-26(10-12-29)19-69-47(66)58(4)18-27-7-5-6-8-31(27)42(63)56-46-55-40-37(44(65)57-46)51-23-59(40)45-39-38(61)33(73-45)21-71-76(67,78)74-32-16-30(72-35-13-14-49-22-50-35)15-28(32)20-70-77(68,79)75-39/h5-14,22-25,28,30,32-33,36,38-39,45,61H,15-21,48H2,1-4H3,(H,52,64)(H,53,62)(H,54,60)(H,67,78)(H,68,79)(H2,55,56,57,63,65)/t25-,28+,30+,32-,33+,36-,38+,39+,45+,76?,77?/m0/s1
• InChIKey: NVPWBRLFYSWBKD-JWTOFPNUSA-N
• XLogP: 2.66
• TPSA: 374.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.13
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate (CID 174030591) is [4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The InChIKey is NVPWBRLFYSWBKD-JWTOFPNUSA-N. The full InChI is InChI=1S/C47H58N12O16P2S2/c1-24(2)36(54-34(60)17-48)43(64)52-25(3)41(62)53-29-11-9-26(10-12-29)19-69-47(66)58(4)18-27-7-5-6-8-31(27)42(63)56-46-55-40-37(44(65)57-46)51-23-59(40)45-39-38(61)33(73-45)21-71-76(67,78)74-32-16-30(72-35-13-14-49-22-50-35)15-28(32)20-70-77(68,79)75-39/h5-14,22-25,28,30,32-33,36,38-39,45,61H,15-21,48H2,1-4H3,(H,52,64)(H,53,62)(H,54,60)(H,67,78)(H,68,79)(H2,55,56,57,63,65)/t25-,28+,30+,32-,33+,36-,38+,39+,45+,76?,77?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 1173.13 g/mol, XLogP of 2.66, 16 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 174030591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).