(4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid

C40H60N4O10 — CID 67174148

IUPAC(4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCOCCCOc1cc(C[C@H](C[C@H]2[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(COC(=O)c3cccnc3C)N2C(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C40H60N4O10/c1-24(2)28(18-27-13-14-32(51-9)34(19-27)52-17-11-16-50-8)20-31-33(21-30(25(3)4)36(45)43-23-40(6,7)38(41)47)54-35(44(31)39(48)49)22-53-37(46)29-12-10-15-42-26(29)5/h10,12-15,19,24-25,28,30-31,33,35H,11,16-18,20-23H2,1-9H3,(H2,41,47)(H,43,45)(H,48,49)/t28-,30+,31+,33+,35?/m1/s1
InChIKeyUIXGGJPUJKPJAY-UAZCUBLPSA-N
MW756.94 g/mol
LogP5.24
Rot. Bonds21

About (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid

(4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 67174148) has the molecular formula C40H60N4O10 and a molecular weight of 756.94 g/mol. Its IUPAC name is (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid
PubChem CID67174148
Molecular FormulaC40H60N4O10
Molecular Weight756.94 g/mol
Exact Mass756.43
IUPAC Name(4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCOCCCOc1cc(C[C@H](C[C@H]2[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(COC(=O)c3cccnc3C)N2C(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C40H60N4O10/c1-24(2)28(18-27-13-14-32(51-9)34(19-27)52-17-11-16-50-8)20-31-33(21-30(25(3)4)36(45)43-23-40(6,7)38(41)47)54-35(44(31)39(48)49)22-53-37(46)29-12-10-15-42-26(29)5/h10,12-15,19,24-25,28,30-31,33,35H,11,16-18,20-23H2,1-9H3,(H2,41,47)(H,43,45)(H,48,49)/t28-,30+,31+,33+,35?/m1/s1
InChIKeyUIXGGJPUJKPJAY-UAZCUBLPSA-N
XLogP5.24
TPSA188.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.94
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid (CID 67174148) is (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid is COCCCOc1cc(C[C@H](C[C@H]2[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(COC(=O)c3cccnc3C)N2C(=O)O)C(C)C)ccc1OC.
What is the InChIKey of (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is UIXGGJPUJKPJAY-UAZCUBLPSA-N. The full InChI is InChI=1S/C40H60N4O10/c1-24(2)28(18-27-13-14-32(51-9)34(19-27)52-17-11-16-50-8)20-31-33(21-30(25(3)4)36(45)43-23-40(6,7)38(41)47)54-35(44(31)39(48)49)22-53-37(46)29-12-10-15-42-26(29)5/h10,12-15,19,24-25,28,30-31,33,35H,11,16-18,20-23H2,1-9H3,(H2,41,47)(H,43,45)(H,48,49)/t28-,30+,31+,33+,35?/m1/s1.
What are the key properties of (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid?
(4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 756.94 g/mol, XLogP of 5.24, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(2-methylpyridine-3-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 67174148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).