tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate

C27H37FN2O4 — CID 170377198

IUPACtert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)[C@H](NC(=O)CN1C(=O)C(C)(C)c2c1ccc(C1CC1)c2F)C1CC1
InChIInChI=1S/C27H37FN2O4/c1-15(13-21(32)34-26(2,3)4)24(17-9-10-17)29-20(31)14-30-19-12-11-18(16-7-8-16)23(28)22(19)27(5,6)25(30)33/h11-12,15-17,24H,7-10,13-14H2,1-6H3,(H,29,31)/t15-,24-/m0/s1
InChIKeyQULSPYLTFGWRLP-OWJWWREXSA-N
MW472.60 g/mol
LogP4.59
Rot. Bonds8

About tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate

tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate (PubChem CID 170377198) has the molecular formula C27H37FN2O4 and a molecular weight of 472.60 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate
PubChem CID170377198
Molecular FormulaC27H37FN2O4
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Nametert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)[C@H](NC(=O)CN1C(=O)C(C)(C)c2c1ccc(C1CC1)c2F)C1CC1
InChIInChI=1S/C27H37FN2O4/c1-15(13-21(32)34-26(2,3)4)24(17-9-10-17)29-20(31)14-30-19-12-11-18(16-7-8-16)23(28)22(19)27(5,6)25(30)33/h11-12,15-17,24H,7-10,13-14H2,1-6H3,(H,29,31)/t15-,24-/m0/s1
InChIKeyQULSPYLTFGWRLP-OWJWWREXSA-N
XLogP4.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[cyclopropyl-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]methyl]-1-hexyl-5-methylpiperidin-3-yl]acetic acid
CID 146643437
tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate
CID 168931921
(3R,4S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid
CID 170324039
(3S)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 170324046
4-[[2-(5-Cyclopropyl-7-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
CID 170324050
2-[1-[2-[[2-(5-Cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]ethyl]cyclopropyl]acetic acid
CID 170324054
2-[1-[(1R)-1-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]ethyl]cyclopropyl]acetic acid
CID 170324058
2-[1-[1-[[2-(5-Cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]ethyl]cyclopropyl]acetic acid
CID 170324061
Methyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate
CID 170324070
4-[[2-(5-Cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
CID 170324072
(3R,4R)-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 170324076
(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 170324077

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate (CID 170377198) is tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate is C[C@@H](CC(=O)OC(C)(C)C)[C@H](NC(=O)CN1C(=O)C(C)(C)c2c1ccc(C1CC1)c2F)C1CC1.
What is the InChIKey of tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate?
The InChIKey is QULSPYLTFGWRLP-OWJWWREXSA-N. The full InChI is InChI=1S/C27H37FN2O4/c1-15(13-21(32)34-26(2,3)4)24(17-9-10-17)29-20(31)14-30-19-12-11-18(16-7-8-16)23(28)22(19)27(5,6)25(30)33/h11-12,15-17,24H,7-10,13-14H2,1-6H3,(H,29,31)/t15-,24-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate?
tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate has a molecular weight of 472.60 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 170377198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).