N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C29H28N2O5 — CID 25258450

IUPACN-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C29H28N2O5/c32-28(22-14-8-3-9-15-22)30-23(16-20-10-4-1-5-11-20)29(33)31-24-18-35-27-25(19-36-26(24)27)34-17-21-12-6-2-7-13-21/h1-16,24-27H,17-19H2,(H,30,32)(H,31,33)/b23-16-/t24-,25+,26+,27+/m0/s1
InChIKeyLTCGJNLDQOMMMI-VXGVXHRMSA-N
MW484.55 g/mol
LogP3.33
Rot. Bonds8

About N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 25258450) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID25258450
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC NameN-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C29H28N2O5/c32-28(22-14-8-3-9-15-22)30-23(16-20-10-4-1-5-11-20)29(33)31-24-18-35-27-25(19-36-26(24)27)34-17-21-12-6-2-7-13-21/h1-16,24-27H,17-19H2,(H,30,32)(H,31,33)/b23-16-/t24-,25+,26+,27+/m0/s1
InChIKeyLTCGJNLDQOMMMI-VXGVXHRMSA-N
XLogP3.33
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide with MolForge

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Related Compounds

N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
CID 11886487
2-methoxy-N-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)acetamide
CID 73134732
(3S,3aR,6R,6aS)-N-phenyl-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 23256240
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate
CID 11077127
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
CID 102210903
(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 45361682
[4-[[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]boronic acid
CID 170790262
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenylmethoxyacetamide
CID 154565135
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 11886502
4-methoxy-N-[3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
CID 3118593
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 25258450) is N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is LTCGJNLDQOMMMI-VXGVXHRMSA-N. The full InChI is InChI=1S/C29H28N2O5/c32-28(22-14-8-3-9-15-22)30-23(16-20-10-4-1-5-11-20)29(33)31-24-18-35-27-25(19-36-26(24)27)34-17-21-12-6-2-7-13-21/h1-16,24-27H,17-19H2,(H,30,32)(H,31,33)/b23-16-/t24-,25+,26+,27+/m0/s1.
What are the key properties of N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 484.55 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 25258450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).