tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate

C29H45FN4O5 — CID 154677385

IUPACtert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
SMILESC[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)c(F)c1)[C@@H](O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C29H45FN4O5/c1-19(25(35)27(37)34-16-14-33(5)15-17-34)21-12-13-23(22(30)18-21)31-26(36)24(20-10-8-6-7-9-11-20)32-28(38)39-29(2,3)4/h12-13,18-20,24-25,35H,6-11,14-17H2,1-5H3,(H,31,36)(H,32,38)/t19-,24-,25+/m0/s1
InChIKeyKSURIWHCEAZCMY-PNTFMKQHSA-N
MW548.70 g/mol
LogP3.87
Rot. Bonds7

About tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 154677385) has the molecular formula C29H45FN4O5 and a molecular weight of 548.70 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
PubChem CID154677385
Molecular FormulaC29H45FN4O5
Molecular Weight548.70 g/mol
Exact Mass548.34
IUPAC Nametert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
SMILESC[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)c(F)c1)[C@@H](O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C29H45FN4O5/c1-19(25(35)27(37)34-16-14-33(5)15-17-34)21-12-13-23(22(30)18-21)31-26(36)24(20-10-8-6-7-9-11-20)32-28(38)39-29(2,3)4/h12-13,18-20,24-25,35H,6-11,14-17H2,1-5H3,(H,31,36)(H,32,38)/t19-,24-,25+/m0/s1
InChIKeyKSURIWHCEAZCMY-PNTFMKQHSA-N
XLogP3.87
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate (CID 154677385) is tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate is C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)c(F)c1)[C@@H](O)C(=O)N1CCN(C)CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate?
The InChIKey is KSURIWHCEAZCMY-PNTFMKQHSA-N. The full InChI is InChI=1S/C29H45FN4O5/c1-19(25(35)27(37)34-16-14-33(5)15-17-34)21-12-13-23(22(30)18-21)31-26(36)24(20-10-8-6-7-9-11-20)32-28(38)39-29(2,3)4/h12-13,18-20,24-25,35H,6-11,14-17H2,1-5H3,(H,31,36)(H,32,38)/t19-,24-,25+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 548.70 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 154677385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).