N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide

C30H32N2O6 — CID 67974050

IUPACN-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide
SMILESCC=CO[C@H]1[C@H](O)[C@@H](CNC(=O)c2ccc(C)cc2)O[C@H](O)[C@H]1NC(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C30H32N2O6/c1-3-16-37-27-25(32-29(35)23-11-7-10-22(17-23)20-8-5-4-6-9-20)30(36)38-24(26(27)33)18-31-28(34)21-14-12-19(2)13-15-21/h3-17,24-27,30,33,36H,18H2,1-2H3,(H,31,34)(H,32,35)/t24-,25+,26-,27-,30+/m1/s1
InChIKeyFANUGCRWYDAHEA-CQWIBWTOSA-N
MW516.59 g/mol
LogP3.19
Rot. Bonds8

About N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide

N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide (PubChem CID 67974050) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide
PubChem CID67974050
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC NameN-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide
SMILESCC=CO[C@H]1[C@H](O)[C@@H](CNC(=O)c2ccc(C)cc2)O[C@H](O)[C@H]1NC(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C30H32N2O6/c1-3-16-37-27-25(32-29(35)23-11-7-10-22(17-23)20-8-5-4-6-9-20)30(36)38-24(26(27)33)18-31-28(34)21-14-12-19(2)13-15-21/h3-17,24-27,30,33,36H,18H2,1-2H3,(H,31,34)(H,32,35)/t24-,25+,26-,27-,30+/m1/s1
InChIKeyFANUGCRWYDAHEA-CQWIBWTOSA-N
XLogP3.19
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide?
The IUPAC name of N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide (CID 67974050) is N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide.
What is the SMILES notation for N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide?
The canonical SMILES for N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide is CC=CO[C@H]1[C@H](O)[C@@H](CNC(=O)c2ccc(C)cc2)O[C@H](O)[C@H]1NC(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide?
The InChIKey is FANUGCRWYDAHEA-CQWIBWTOSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-3-16-37-27-25(32-29(35)23-11-7-10-22(17-23)20-8-5-4-6-9-20)30(36)38-24(26(27)33)18-31-28(34)21-14-12-19(2)13-15-21/h3-17,24-27,30,33,36H,18H2,1-2H3,(H,31,34)(H,32,35)/t24-,25+,26-,27-,30+/m1/s1.
What are the key properties of N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide?
N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide has a molecular weight of 516.59 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5R,6R)-2,5-dihydroxy-6-[[(4-methylbenzoyl)amino]methyl]-4-prop-1-enoxyoxan-3-yl]-3-phenylbenzamide is sourced from PubChem (CID 67974050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).