N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide

C28H38N2O6Si — CID 23873927

IUPACN-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide
SMILESCO[C@@H]1c2cc(NC(=O)c3ccccc3)ccc2O[C@H](C(CC(=O)N2CCC[C@H]2CO)[Si](C)(C)O)[C@H]1C
InChIInChI=1S/C28H38N2O6Si/c1-18-26(35-2)22-15-20(29-28(33)19-9-6-5-7-10-19)12-13-23(22)36-27(18)24(37(3,4)34)16-25(32)30-14-8-11-21(30)17-31/h5-7,9-10,12-13,15,18,21,24,26-27,31,34H,8,11,14,16-17H2,1-4H3,(H,29,33)/t18-,21-,24?,26-,27-/m0/s1
InChIKeyJCBWNIPIYQRUQO-NXDOHACLSA-N
MW526.71 g/mol
LogP3.96
Rot. Bonds8

About N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide

N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide (PubChem CID 23873927) has the molecular formula C28H38N2O6Si and a molecular weight of 526.71 g/mol. Its IUPAC name is N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide
PubChem CID23873927
Molecular FormulaC28H38N2O6Si
Molecular Weight526.71 g/mol
Exact Mass526.25
IUPAC NameN-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide
SMILESCO[C@@H]1c2cc(NC(=O)c3ccccc3)ccc2O[C@H](C(CC(=O)N2CCC[C@H]2CO)[Si](C)(C)O)[C@H]1C
InChIInChI=1S/C28H38N2O6Si/c1-18-26(35-2)22-15-20(29-28(33)19-9-6-5-7-10-19)12-13-23(22)36-27(18)24(37(3,4)34)16-25(32)30-14-8-11-21(30)17-31/h5-7,9-10,12-13,15,18,21,24,26-27,31,34H,8,11,14,16-17H2,1-4H3,(H,29,33)/t18-,21-,24?,26-,27-/m0/s1
InChIKeyJCBWNIPIYQRUQO-NXDOHACLSA-N
XLogP3.96
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide?
The IUPAC name of N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide (CID 23873927) is N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide.
What is the SMILES notation for N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide?
The canonical SMILES for N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide is CO[C@@H]1c2cc(NC(=O)c3ccccc3)ccc2O[C@H](C(CC(=O)N2CCC[C@H]2CO)[Si](C)(C)O)[C@H]1C.
What is the InChIKey of N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide?
The InChIKey is JCBWNIPIYQRUQO-NXDOHACLSA-N. The full InChI is InChI=1S/C28H38N2O6Si/c1-18-26(35-2)22-15-20(29-28(33)19-9-6-5-7-10-19)12-13-23(22)36-27(18)24(37(3,4)34)16-25(32)30-14-8-11-21(30)17-31/h5-7,9-10,12-13,15,18,21,24,26-27,31,34H,8,11,14,16-17H2,1-4H3,(H,29,33)/t18-,21-,24?,26-,27-/m0/s1.
What are the key properties of N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide?
N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide has a molecular weight of 526.71 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzamide is sourced from PubChem (CID 23873927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).