(4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one

C30H29N5O3 — CID 58633410

IUPAC(4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCc1cc(C)c(-n2cc([C@H](C)[C@H](N=[N+]=[N-])C(=O)N3C(=O)OC[C@H]3c3ccccc3)c3ccccc32)c(C)c1
InChIInChI=1S/C30H29N5O3/c1-18-14-19(2)28(20(3)15-18)34-16-24(23-12-8-9-13-25(23)34)21(4)27(32-33-31)29(36)35-26(17-38-30(35)37)22-10-6-5-7-11-22/h5-16,21,26-27H,17H2,1-4H3/t21-,26-,27-/m0/s1
InChIKeyHOLGDRBIJPMJBU-PUUVEUEGSA-N
MW507.59 g/mol
LogP7.06
Rot. Bonds6

About (4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 58633410) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID58633410
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name(4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCc1cc(C)c(-n2cc([C@H](C)[C@H](N=[N+]=[N-])C(=O)N3C(=O)OC[C@H]3c3ccccc3)c3ccccc32)c(C)c1
InChIInChI=1S/C30H29N5O3/c1-18-14-19(2)28(20(3)15-18)34-16-24(23-12-8-9-13-25(23)34)21(4)27(32-33-31)29(36)35-26(17-38-30(35)37)22-10-6-5-7-11-22/h5-16,21,26-27H,17H2,1-4H3/t21-,26-,27-/m0/s1
InChIKeyHOLGDRBIJPMJBU-PUUVEUEGSA-N
XLogP7.06
TPSA100.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 135238850
(4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 99946142
imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium
CID 126957979
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10023128
3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 123161521
(4S)-4-phenyl-3-[(2R)-2-[(1S)-1-phenylethyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 126708215
(4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10961002
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(2R,3R)-1,4-bis[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2,3-diphenylbutane-1,4-dione
CID 10482928
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(4S)-3-[(2S)-2-[(1R)-1-hydroxyethyl]hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134837890

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 58633410) is (4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one is Cc1cc(C)c(-n2cc([C@H](C)[C@H](N=[N+]=[N-])C(=O)N3C(=O)OC[C@H]3c3ccccc3)c3ccccc32)c(C)c1.
What is the InChIKey of (4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is HOLGDRBIJPMJBU-PUUVEUEGSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-18-14-19(2)28(20(3)15-18)34-16-24(23-12-8-9-13-25(23)34)21(4)27(32-33-31)29(36)35-26(17-38-30(35)37)22-10-6-5-7-11-22/h5-16,21,26-27H,17H2,1-4H3/t21-,26-,27-/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 507.59 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-2-azido-3-[1-(2,4,6-trimethylphenyl)indol-3-yl]butanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58633410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).