(3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide

C33H46N4O4 — CID 163496431

IUPAC(3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(C#CC3(CN)CCCCC3)c2)[C@@H]1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C33H46N4O4/c1-25(39)30-29(23-38)41-37(31(30)32(40)35-19-10-20-36(2)28-13-5-3-6-14-28)22-27-12-9-11-26(21-27)15-18-33(24-34)16-7-4-8-17-33/h3,5-6,9,11-14,21,25,29-31,38-39H,4,7-8,10,16-17,19-20,22-24,34H2,1-2H3,(H,35,40)/t25-,29-,30+,31-/m0/s1
InChIKeyCRCOQQNEMBBCFH-GFABANNXSA-N
MW562.76 g/mol
LogP3.06
Rot. Bonds11

About (3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 163496431) has the molecular formula C33H46N4O4 and a molecular weight of 562.76 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
PubChem CID163496431
Molecular FormulaC33H46N4O4
Molecular Weight562.76 g/mol
Exact Mass562.35
IUPAC Name(3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(C#CC3(CN)CCCCC3)c2)[C@@H]1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C33H46N4O4/c1-25(39)30-29(23-38)41-37(31(30)32(40)35-19-10-20-36(2)28-13-5-3-6-14-28)22-27-12-9-11-26(21-27)15-18-33(24-34)16-7-4-8-17-33/h3,5-6,9,11-14,21,25,29-31,38-39H,4,7-8,10,16-17,19-20,22-24,34H2,1-2H3,(H,35,40)/t25-,29-,30+,31-/m0/s1
InChIKeyCRCOQQNEMBBCFH-GFABANNXSA-N
XLogP3.06
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.76
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (CID 163496431) is (3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(C#CC3(CN)CCCCC3)c2)[C@@H]1C(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of (3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is CRCOQQNEMBBCFH-GFABANNXSA-N. The full InChI is InChI=1S/C33H46N4O4/c1-25(39)30-29(23-38)41-37(31(30)32(40)35-19-10-20-36(2)28-13-5-3-6-14-28)22-27-12-9-11-26(21-27)15-18-33(24-34)16-7-4-8-17-33/h3,5-6,9,11-14,21,25,29-31,38-39H,4,7-8,10,16-17,19-20,22-24,34H2,1-2H3,(H,35,40)/t25-,29-,30+,31-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 562.76 g/mol, XLogP of 3.06, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[2-[1-(aminomethyl)cyclohexyl]ethynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 163496431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).