(2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide

C27H32FN5O8 — CID 146021239

IUPAC(2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)NCC(=O)N[C@H](c1nc(-c2nc(CO)co2)c(C2(O)C(=O)Nc3ccc(F)cc32)o1)C(C)(C)C
InChIInChI=1S/C27H32FN5O8/c1-12(2)19(36)22(37)29-9-17(35)32-20(26(3,4)5)24-33-18(23-30-14(10-34)11-40-23)21(41-24)27(39)15-8-13(28)6-7-16(15)31-25(27)38/h6-8,11-12,19-20,34,36,39H,9-10H2,1-5H3,(H,29,37)(H,31,38)(H,32,35)/t19-,20+,27?/m0/s1
InChIKeyBDCWOJGKLFNWIE-DFIBSWMPSA-N
MW573.58 g/mol
LogP1.49
Rot. Bonds9

About (2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide

(2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide (PubChem CID 146021239) has the molecular formula C27H32FN5O8 and a molecular weight of 573.58 g/mol. Its IUPAC name is (2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide
PubChem CID146021239
Molecular FormulaC27H32FN5O8
Molecular Weight573.58 g/mol
Exact Mass573.22
IUPAC Name(2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)NCC(=O)N[C@H](c1nc(-c2nc(CO)co2)c(C2(O)C(=O)Nc3ccc(F)cc32)o1)C(C)(C)C
InChIInChI=1S/C27H32FN5O8/c1-12(2)19(36)22(37)29-9-17(35)32-20(26(3,4)5)24-33-18(23-30-14(10-34)11-40-23)21(41-24)27(39)15-8-13(28)6-7-16(15)31-25(27)38/h6-8,11-12,19-20,34,36,39H,9-10H2,1-5H3,(H,29,37)(H,31,38)(H,32,35)/t19-,20+,27?/m0/s1
InChIKeyBDCWOJGKLFNWIE-DFIBSWMPSA-N
XLogP1.49
TPSA200.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 51.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide?
The IUPAC name of (2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide (CID 146021239) is (2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide?
The canonical SMILES for (2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)NCC(=O)N[C@H](c1nc(-c2nc(CO)co2)c(C2(O)C(=O)Nc3ccc(F)cc32)o1)C(C)(C)C.
What is the InChIKey of (2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide?
The InChIKey is BDCWOJGKLFNWIE-DFIBSWMPSA-N. The full InChI is InChI=1S/C27H32FN5O8/c1-12(2)19(36)22(37)29-9-17(35)32-20(26(3,4)5)24-33-18(23-30-14(10-34)11-40-23)21(41-24)27(39)15-8-13(28)6-7-16(15)31-25(27)38/h6-8,11-12,19-20,34,36,39H,9-10H2,1-5H3,(H,29,37)(H,31,38)(H,32,35)/t19-,20+,27?/m0/s1.
What are the key properties of (2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide?
(2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide has a molecular weight of 573.58 g/mol, XLogP of 1.49, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[(1S)-1-[5-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 146021239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).