(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide

C30H37N3O8 — CID 11541427

IUPAC(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide
SMILESC=CCO[C@@H](C(=O)NNC(=O)CCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C30H37N3O8/c1-3-16-40-27(29(38)31-24-21-13-9-8-12-20(21)18-22(24)34)25(36)26(37)28(41-17-4-2)30(39)33-32-23(35)15-14-19-10-6-5-7-11-19/h3-13,22,24-28,34,36-37H,1-2,14-18H2,(H,31,38)(H,32,35)(H,33,39)/t22-,24+,25-,26-,27-,28-/m1/s1
InChIKeyOPAXPRPALKMLJO-FJSIZNRBSA-N
MW567.64 g/mol
LogP0.41
Rot. Bonds15

About (2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide

(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide (PubChem CID 11541427) has the molecular formula C30H37N3O8 and a molecular weight of 567.64 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide
PubChem CID11541427
Molecular FormulaC30H37N3O8
Molecular Weight567.64 g/mol
Exact Mass567.26
IUPAC Name(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide
SMILESC=CCO[C@@H](C(=O)NNC(=O)CCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C30H37N3O8/c1-3-16-40-27(29(38)31-24-21-13-9-8-12-20(21)18-22(24)34)25(36)26(37)28(41-17-4-2)30(39)33-32-23(35)15-14-19-10-6-5-7-11-19/h3-13,22,24-28,34,36-37H,1-2,14-18H2,(H,31,38)(H,32,35)(H,33,39)/t22-,24+,25-,26-,27-,28-/m1/s1
InChIKeyOPAXPRPALKMLJO-FJSIZNRBSA-N
XLogP0.41
TPSA166.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 50.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide?
The IUPAC name of (2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide (CID 11541427) is (2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide.
What is the SMILES notation for (2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide?
The canonical SMILES for (2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide is C=CCO[C@@H](C(=O)NNC(=O)CCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide?
The InChIKey is OPAXPRPALKMLJO-FJSIZNRBSA-N. The full InChI is InChI=1S/C30H37N3O8/c1-3-16-40-27(29(38)31-24-21-13-9-8-12-20(21)18-22(24)34)25(36)26(37)28(41-17-4-2)30(39)33-32-23(35)15-14-19-10-6-5-7-11-19/h3-13,22,24-28,34,36-37H,1-2,14-18H2,(H,31,38)(H,32,35)(H,33,39)/t22-,24+,25-,26-,27-,28-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide?
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide has a molecular weight of 567.64 g/mol, XLogP of 0.41, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-6-[2-(3-phenylpropanoyl)hydrazinyl]-2,5-bis(prop-2-enoxy)hexanamide is sourced from PubChem (CID 11541427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).