methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate

C29H28N6O7 — CID 51361635

IUPACmethyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H28N6O7/c1-41-29(40)19(14-17-8-4-2-5-9-17)33-21(36)13-12-20-23(37)24(38)28(42-20)35-16-32-22-25(30-15-31-26(22)35)34-27(39)18-10-6-3-7-11-18/h2-13,15-16,19-20,23-24,28,37-38H,14H2,1H3,(H,33,36)(H,30,31,34,39)/b13-12+/t19-,20-,23-,24-,28-/m1/s1
InChIKeyFIAYTFGXTCSGME-HQUMJPJTSA-N
MW572.58 g/mol
LogP1.15
Rot. Bonds9

About methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 51361635) has the molecular formula C29H28N6O7 and a molecular weight of 572.58 g/mol. Its IUPAC name is methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID51361635
Molecular FormulaC29H28N6O7
Molecular Weight572.58 g/mol
Exact Mass572.20
IUPAC Namemethyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H28N6O7/c1-41-29(40)19(14-17-8-4-2-5-9-17)33-21(36)13-12-20-23(37)24(38)28(42-20)35-16-32-22-25(30-15-31-26(22)35)34-27(39)18-10-6-3-7-11-18/h2-13,15-16,19-20,23-24,28,37-38H,14H2,1H3,(H,33,36)(H,30,31,34,39)/b13-12+/t19-,20-,23-,24-,28-/m1/s1
InChIKeyFIAYTFGXTCSGME-HQUMJPJTSA-N
XLogP1.15
TPSA177.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate (CID 51361635) is methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is FIAYTFGXTCSGME-HQUMJPJTSA-N. The full InChI is InChI=1S/C29H28N6O7/c1-41-29(40)19(14-17-8-4-2-5-9-17)33-21(36)13-12-20-23(37)24(38)28(42-20)35-16-32-22-25(30-15-31-26(22)35)34-27(39)18-10-6-3-7-11-18/h2-13,15-16,19-20,23-24,28,37-38H,14H2,1H3,(H,33,36)(H,30,31,34,39)/b13-12+/t19-,20-,23-,24-,28-/m1/s1.
What are the key properties of methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 572.58 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(E)-3-[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 51361635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).