(3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide

C30H37N3O4 — CID 58593243

IUPAC(3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2ccccc2C#CC(C)(C)C)[C@@H]1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C30H37N3O4/c1-20(35)27-26(19-34)37-33(18-23-10-6-5-9-21(23)13-15-30(2,3)4)28(27)29(36)31-16-14-22-17-32-25-12-8-7-11-24(22)25/h5-12,17,20,26-28,32,34-35H,14,16,18-19H2,1-4H3,(H,31,36)/t20-,26-,27+,28-/m0/s1
InChIKeyOVLIFSBHOQPGBB-LXYWRUMBSA-N
MW503.64 g/mol
LogP3.40
Rot. Bonds8

About (3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58593243) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58593243
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name(3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2ccccc2C#CC(C)(C)C)[C@@H]1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C30H37N3O4/c1-20(35)27-26(19-34)37-33(18-23-10-6-5-9-21(23)13-15-30(2,3)4)28(27)29(36)31-16-14-22-17-32-25-12-8-7-11-24(22)25/h5-12,17,20,26-28,32,34-35H,14,16,18-19H2,1-4H3,(H,31,36)/t20-,26-,27+,28-/m0/s1
InChIKeyOVLIFSBHOQPGBB-LXYWRUMBSA-N
XLogP3.40
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide (CID 58593243) is (3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2ccccc2C#CC(C)(C)C)[C@@H]1C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is OVLIFSBHOQPGBB-LXYWRUMBSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-20(35)27-26(19-34)37-33(18-23-10-6-5-9-21(23)13-15-30(2,3)4)28(27)29(36)31-16-14-22-17-32-25-12-8-7-11-24(22)25/h5-12,17,20,26-28,32,34-35H,14,16,18-19H2,1-4H3,(H,31,36)/t20-,26-,27+,28-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 503.64 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[2-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58593243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).