methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate

C41H44N10O11 — CID 22828237

IUPACmethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1NC(=O)[C@@](CCCN=C(N)N)(C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C41H44N10O11/c1-58-35(53)31-28(30(52)34(62-31)50-24-48-29-32(42)46-23-47-33(29)50)49-36(54)41(18-11-19-45-38(43)44,37(55)59-20-25-12-5-2-6-13-25)51(39(56)60-21-26-14-7-3-8-15-26)40(57)61-22-27-16-9-4-10-17-27/h2-10,12-17,23-24,28,30-31,34,52H,11,18-22H2,1H3,(H,49,54)(H2,42,46,47)(H4,43,44,45)/t28-,30+,31-,34+,41-/m0/s1
InChIKeyOSZTXJWXYYGYJT-BJTSOLGNSA-N
MW852.86 g/mol
LogP1.84
Rot. Bonds16

About methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate

methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate (PubChem CID 22828237) has the molecular formula C41H44N10O11 and a molecular weight of 852.86 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate
PubChem CID22828237
Molecular FormulaC41H44N10O11
Molecular Weight852.86 g/mol
Exact Mass852.32
IUPAC Namemethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1NC(=O)[C@@](CCCN=C(N)N)(C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C41H44N10O11/c1-58-35(53)31-28(30(52)34(62-31)50-24-48-29-32(42)46-23-47-33(29)50)49-36(54)41(18-11-19-45-38(43)44,37(55)59-20-25-12-5-2-6-13-25)51(39(56)60-21-26-14-7-3-8-15-26)40(57)61-22-27-16-9-4-10-17-27/h2-10,12-17,23-24,28,30-31,34,52H,11,18-22H2,1H3,(H,49,54)(H2,42,46,47)(H4,43,44,45)/t28-,30+,31-,34+,41-/m0/s1
InChIKeyOSZTXJWXYYGYJT-BJTSOLGNSA-N
XLogP1.84
TPSA301.02 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.86
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate (CID 22828237) is methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate is COC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1NC(=O)[C@@](CCCN=C(N)N)(C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate?
The InChIKey is OSZTXJWXYYGYJT-BJTSOLGNSA-N. The full InChI is InChI=1S/C41H44N10O11/c1-58-35(53)31-28(30(52)34(62-31)50-24-48-29-32(42)46-23-47-33(29)50)49-36(54)41(18-11-19-45-38(43)44,37(55)59-20-25-12-5-2-6-13-25)51(39(56)60-21-26-14-7-3-8-15-26)40(57)61-22-27-16-9-4-10-17-27/h2-10,12-17,23-24,28,30-31,34,52H,11,18-22H2,1H3,(H,49,54)(H2,42,46,47)(H4,43,44,45)/t28-,30+,31-,34+,41-/m0/s1.
What are the key properties of methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate?
methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate has a molecular weight of 852.86 g/mol, XLogP of 1.84, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-5-(diaminomethylideneamino)-2-phenylmethoxycarbonylpentanoyl]amino]-4-hydroxyoxolane-2-carboxylate is sourced from PubChem (CID 22828237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).